By using Density Functional Theory (DFT/B3LYP) some quantum chemical parameters of the previously synthesized molecule were calculated to determine the relationship between molecular structure and their inhibition efficiencies as corrosion inhibitors. The results of the quantum chemical calculations their inhibition effect are closely related to EHOMO, ELUMO, hardness, polarizability, dipole moment, and charges. The negative sign of the EHOMO values and other kinetic and thermodynamic parameters indicated that the data obtained support the physisorption mechanism. The study has also extended to calculate the thermodynamic properties of the compound. The non-linear optical behavior of the molecule was investigated by the determination of the first hyperpolarizability. From the, result in it was seen that the molecule must act as an organic light-emitting diode.