Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies Subject The topic of the resource ¹H and ¹³C NMR; DFT; FT-Raman; FTIR; Fukui function; UV-Vis Description An account of the resource Theoretical analysis of the molecular structure, spectroscopic (FT-IR, FT-Raman, 1H, 13C NMR, UV-Vis) studies, and thermodynamic characteristics of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione (5MBIT) molecule were done by DFT/B3LYP using 6-311++G(d, p) basis set. Theoretical parameters were compared with experimental data. The dipole moment (?), polarizability (??) and first order hyperpolarizability (?) of the molecule were calculated. Thermodynamic properties, HOMO and LUMO energies were determined. Global reactivity parameters and Fukui function of the 5MBIT molecule were predicted. 2016 Elsevier B.V. Creator An entity primarily responsible for making the resource Pandey M.; Muthu S.; Nanje Gowda N.M. Source A related resource from which the described resource is derived Journal of Molecular Structure, Vol-1130, pp. 511-521. Publisher An entity responsible for making the resource available Elsevier B.V. Date A point or period of time associated with an event in the lifecycle of the resource 2017-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molstruc.2016.10.064" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molstruc.2016.10.064</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-84994029388&amp;doi=10.1016%2Fj.molstruc.2016.10.064&amp;partnerID=40&amp;md5=68aa9f3e6c2f8484aa5c92900bbad32e" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-84994029388&amp;doi=10.1016%2fj.molstruc.2016.10.064&amp;partnerID=40&amp;md5=68aa9f3e6c2f8484aa5c92900bbad32e</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 222860; CODEN: JMOSB Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Pandey M., Department of Chemistry, Christ University, Bangalore, 560029, India; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India; Nanje Gowda N.M., Department of Chemistry, Christ University, Bangalore, 560029, India