| |
Species |
Density of States |
Contribution |
| HOMO |
Total DOS |
4.635105741 |
100.0% |
| Carbon on Aromatic Rings |
1.850624840 |
39.9% |
| Carbon on Branch Chains |
0.626044243 |
13.5% |
| Hydrogen |
0.567383625 |
12.2% |
| Nitrogen |
0.152233378 |
3.3% |
| Oxygen |
0.089667773 |
1.9% |
| Sulfur |
1.355471812 |
29.2% |
| LUMO |
Total DOS |
2.876644307 |
100.0% |
| Carbon on Aromatic Rings |
1.908765576 |
66.3% |
| Carbon on Branch Chains |
0.290259112 |
10.1% |
| Hydrogen |
0.433258925 |
15.0% |
| Nitrogen |
0.142450459 |
5.0% |
| Oxygen |
0.036265883 |
1.3% |
| Sulfur |
0.066058948 |
2.3% |
|
