Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO LUMO and NLO analysis of 2-(2,4,6-Trichlorophenyl) hydrazinecarbothioamide

Abstract

Vibrational spectral analysis of 2-(2,4,6-Trichlorophenyl) hydrazinecarbothioamide was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry and vibrational wave numbers have been computed using density functional B3LYP method with 6-311++G(d,p) as basis set. HOMO–LUMO energy and the thermodynamic parameters are also evaluated. The thermodynamic functions (heat capacity, internal heat energy, Gibbs energy and entropy) from spectroscopic data by statistical methods were obtained for the range of temperature 100–1000 K.