| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])C(=O)NC(=S)NCc2ccc(o2)c3ccc(cc3)Br |
| Molar mass | 458.98884 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42132 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.329218 |
| InChI | InChI=1/C19H14BrN3O4S/c20-14-6-4-12(5-7-14)17-9-8-16(27-17)11-21-19(28)22-18(24)13-2-1-3-15(10-13)23(25)26/h1-10H,11H2,(H2,21,22,24,28)/f/h21-22H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -4157.399863 |
| Input SMILES | S=C(NC(=O)c1cccc(c1)[N+](=O)[O-])NCc1ccc(o1)c1ccc(cc1)Br |
| Number of orbitals | 467 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C19H14BrN3O4S/c20-14-6-4-12(5-7-14)17-9-8-16(27-17)11-21-19(28)22-18(24)13-2-1-3-15(10-13)23(25)26/h1-10H,11H2,(H2,21,22,24,28) |
| Total Energy | -4157.376403 |
| Entropy | 2.875566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4157.375459 |
| Standard InChI Key | InChIKey=SNSOBOWPEQNXED-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)NCc2oc(cc2)[C]3[CH][CH][C](Br)[CH][CH]3 |
| SMILES | S=[C]([NH]CC1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Br)NC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -4157.461194 |
| Thermal correction to Energy | 0.352678 |
| Thermal correction to Enthalpy | 0.353622 |
| Thermal correction to Gibbs energy | 0.267886 |
