This work is devoted to theoretical study on molecular structure of 5-amino-1, 3, 4-thiadiazol-2(3H)-one. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were calculated by density functional B3LYP methods with the 6-31 G (d, p) basis set. A detailed interpretation of the infrared spectra of 5- amino-1, 3, 4-thiadiazol-2(3H)-one is reported. The thermodynamic functions of the title compound were also performed at B3LYP/6-31 G (d) level of theory. The molecular HOMO, LUMO composition, energy gap, and MESP contours have also been drawn to explain the activity of 5-amino-1, 3, 4-thiadiazol-2(3H)-one.
