The designated compound has been inspected through quantum chemical computations and the geometry of which is optimized to minimum energy configuration by B3LYP/6-311 ++ G (d, p) basis set employing DFT approach. Electron transfer from donor to acceptor orbitals has been analysed through Natural bond Orbital (NBO) analysis .Vibrational modes were assigned based on Potential Energy Distribution (PED) contribution. In the optimized geometry, C-N bond length displays a double bond nature due to the transfer of lone pair electron from amide group nitrogen to the pyridine ring which is also justified in the natural bond analysis.