TD-DFT/B3LYP/3-21G(d,p) DMSO Gas
Etotal (Hartree) -11658.2 -11659.6
EHOMO (eV) 6.678 6.570
ELUMO (eV) 3.517 3.419
DEHOMO-LUMO gap[ Kubo gap (eV)] 3.161 3.157
Chemical hardness η (eV ) 1.580 1.578
Electronegativity χ(eV) 5.047 4.994
Chemical potential μ(eV ) 5.047 4.994
Electrophilicity indexω (eV ) 7.992 7.899
Dipole moment (Debye) 2.213 2.098
Table 8: Calculated energies values of In2O3 solvent (DMSO) and gas phase