Geometry and vibrational analysis of thiosemicarbazide 5-sulfosalicylate single crystal

In the present work, both experimental and theoretical investigation on geometrical structure and vibrational frequencies of Thiosemicarbazide 5 Sulfosalicylate (T5SS) has been carried out. DFT -B3LYP/6–31++G(d,p) method has been chosen for the theoretical computations.. The optimised geometric bond length and bond angles of T5SS are compared with experimental values. The vibrational spectra obtained from DFT were interpreted and compared with experimentally recorded values. It is found that the scaled wavenumber values calculated from DFT are very close to the experimentally observed wavenumber. Thus the present study aimed to investigate the synergy between the experimental and theoretical data of crystal structure and vibrational spectra of Thiosemicarbazide 5 Sulfosalicylate (T5SS) crystal.