Abstract
The Density functional theory (DFT) computation method have been performed at 6-31G level to derive optimized molecular geometry, atomic charges and harmonic vibrational frequencies of 2-hydrazono-1,2-dihydro-indol-3-one. Vibrational bands to the various structural groups and their significance were predicted by analyzing the Vibrational spectra. The results indicate that the B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. Energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been predicted. The Mulliken atomic charge analysis was also made in the present study.