| 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 |
|
