Synthesis, Crystal Structure And Quantum Chemical Study On 3-Phenylamino-4-Phenyl-1,2,4-Triazole-5-Thione

3-Phenylamino-4-phenyl-1,2,4-triazole-5-thione was synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional theory calculations of the structure, natural bond orbitals, atomic charge distributions and thermodynamic functions of the title compound were performed at B3LYP/6-311G** and PBE1PBE/6-311G** levels of theory, respectively. NPA atomic charge distributions indicate that the title compound can be used as a potential multi-dentate ligand to coordinate with various metallic ions. Calculation of the second order optical nonlinearity was also carried out. The thermodynamic properties of C-p, m(0), S-m(0) and H-m(0) were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained.