Anilazine is a nonspecific fungicide, functioning as an alkylating agent. The triazine ring loses a chlorine atom, and then reacts rapidly with amino and thiol groups by nucleophilic substitution. The equilibrium geometry of Anilazine in the ground state have been determined and analyzed by Density functional theory (DFT) employing 6-311 G (d, p) as the basis set. The harmonic frequencies of Anilazine have also been calculated to understand its complete vibrational dynamics. The study of simulated spectra provides important information about the ability of the computational method to describe the vibrational modes. 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.
