Optimized molecular structure has been investigated by DFT/B3LYP method combined with 6-31G(d,p) basis set. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) and nonlinear optical (NLO) analysis. Electronic structures were discussed and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. EHOMO, ELUMO, energy gap, dipole moment (µ), global hardness (η), softness (Ѕ), electrophilicity index (ω), molecular polarizability (α), Mulliken electronegativity (ϰ), and molecular electrostatic potential (MEP) have employed to determine the reactivity of (BDT-TTP) and its derivatives.