The current research reports the performance of 1-butyl-3-methylimidazolium methane sulfonate (C4MIMOMs(IL)) as effective corrosion inhibitor for mild steel in 1 M H2SO4 electrolyte. For proper evaluation, weight loss, electrochemical study, theoretical modeling and optimization techniques were used. Weight loss and electrochemical methods shows that the inhibition performance of C4MIMOMs on the metal surface strengthens as the concentration increases. Maximum inhibition efficiency of 85.71%, 92.5% and 91.1% at 0.8 g L-1 concentration of C4MIMOMs were obtained from the weight loss, polarization and impedance studies, respectively. In addition, response surface methodology (RSM) a statistical tool was used for modeling and optimization of the empirical data. The RSM model validates the empirical findings. Also, DFT/MD-simulation investigations evidenced that C4MIMOMs forms a barrier film on the mild steel surface. The result shows that the synthesized C4MIMOMs could open up opportunities in corrosion and materials protection for sustainability.