Table 3. Calculated energies.

Mol­ecular Energy (a.u.) (eV)	Compound (I)
Total Energy, TE (eV)	–32761.48
E HOMO (eV)	–5.36
E LUMO (eV)	–0.73
Gap, ΔE (eV)	4.62
Dipole moment, μ (Debye)	2.406
Ionization potential, I (eV)	–5.36
Electron affinity, A	–0.73
Electro negativity, χ	–3.04
Hardness, η	–2.31
Electrophilicity index, ω	–2.00
Softness, σ	0.35
Fraction of electrons transferred, ΔN	–2.17