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The title compound of 3-p-methylphenyl-4-amino-1, 2, 4-triazole-5-thione was synthesized and characterized by elemental analysis, IR, electronic spectra, and X-ray single crystal diffraction. Quantum chemical calculations of the structure, natural bond orbital, and thermodynamic functions of the title compound were performed by using B3LYP/6-311G** and HF-6-311G** methods. Both the methods can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, and B3LYP/6-311G** method is superior to HF/6-311G** method to predict the vibrational frequencies. Electronic absorption spectra calculated by B3LYP/6-311G** method have some red shifts compared with the experimental ones and natural bond orbitals analyses indicate that the two absorption bands are mainly derived from the contribution of n ? p * and p ? p * transitions. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between C 0 p,m , S 0 m , H 0 m , and temperatures.

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