The experimental and computational analysis of the geometrical structure and vibrational wavenumber of N, N-dimethylnicotinamide is determined. The FTIR and FT-Raman analyses were carried out and vibrational frequencies are compared with the quantum chemical computational methods. First-order hyperpolarizability and dipole moment values are calculated. The UV-Vis properties were registered by UV-Vis-NIR analysis. The total energy of N, N-dimethylnicotinamide is -495.5720 Hartrees. Different thermodynamic properties are calculated and the results are compared with HF and B3LYP methods. The auto docking is also carried out for N, Ndimethylnicotinamide molecule

Keywords : Molecular Structure; Vibrational Analysis; Optical Properties; Molecular Docking