Synthesis, Spectroscopic Characterizations, and Comparison of Experimental, and Theoretical Results of N-(3-chloro-2-methylphenyl)-2-(3,4-dichlorobenzylidene) Thiosemicarbazone

N-(3-Chloro-2-methyl phenyl)-2-(3,4-dichlorobenzylidene)hydrazine-1-carbothioamide has been synthesized by the condensation of 3,4-dichlorobenzaldehyde with (3-chloro-2-methyl phenyl)-3-thiosemicarbazide. The structure of the novel synthesized thiosemicarbazone compound is well-characterized by FT-IR and NMR spectroscopic methods, and X-ray experiment. The geometry from X-ray experiment of the compound has been compared using the Hartree-Fock (HF) and density functional theory (DFT) methods with the 6-31+G(d) basis set. The obtained results show that the calculated results can well reproduce the structure of the compound. Mulliken charge, MEP, FMO, and Hirshfeld surface analysis have also been performed for the structure.