To ensure the reliability of molecular geometries, a structured three-stage optimization process was employed. Initial geometries were generated from SMILES strings using the MMFF94 force field, followed by HF optimization with the STO-3G basis set. The final relaxation step utilized B3LYP/6-31G(2df,p) to achieve accurate equilibrium geometries. Additional methods, such as meta-Lowdin population analysis, were employed to compute atomic charges, ensuring the transferability of these values across different molecular environments.