The solid phase FT-IR and FT-Raman spectra of Ebilfumin have been recorded in the regions 4000–400 cm−1 and 3500-50 cm−1 respectively. To interpret the experimental data, ab initio computations of the vibrational frequencies were carried out using the Gaussian 03 program followed by the full optimizations done using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level. The combined use of experiments and computations allowed a firm assignment of the majority of observed bands for the compound. The calculated stretching frequencies have been found to be in good agreement with the experimental frequencies. The electronic and charge transfer properties have been explained on the basis of Highest Occupied Molecular Orbitals (HOMOs), Lowest Unoccupied Molecular Orbitals (LUMOs). From the optimized geometry of the molecule, Molecular Electrostatic Potential (MEP) distributions of the title compound have been calculated in the ground state theoretically. The theoretical results showed good agreement with the experimental values. The molecular modelings are drawn and showed the bond length, bond angle, chemical reactivity, energy components (kcal/mol) and binding energy (kcal/mol) for all the title compounds and also protein for the ligand is shown. The study suggests further investigation on Ebilfumin for their biological activity importance.