| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])/C=C\2/C(=O)N(C(=O)S2)CCC(=O)Nc3ccc(cc3)Br |
| Molar mass | 474.98375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43357 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.334201 |
| InChI | InChI=1/C19H14BrN3O5S/c20-13-4-6-14(7-5-13)21-17(24)8-9-22-18(25)16(29-19(22)26)11-12-2-1-3-15(10-12)23(27)28/h1-7,10-11H,8-9H2,(H,21,24)/b16-11-/f/h21H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4232.31386 |
| Input SMILES | O=C(Nc1ccc(cc1)Br)CCN1C(=O)S/C(=C\c2cccc(c2)[N+](=O)[O-])/C1=O |
| Number of orbitals | 482 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C19H14BrN3O5S/c20-13-4-6-14(7-5-13)21-17(24)8-9-22-18(25)16(29-19(22)26)11-12-2-1-3-15(10-12)23(27)28/h1-7,10-11H,8-9H2,(H,21,24)/b16-11- |
| Total Energy | -4232.289341 |
| Entropy | 2.975415D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4232.288397 |
| Standard InChI Key | InChIKey=GTDYXGWKDVQWCD-WJDWOHSUSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)\C=C2/SC(=O)N(CCC(=O)N[C]3[CH][CH][C](Br)[CH][CH]3)C2=O |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)Br)CCN1C(=O)S/C(=C\[C]2[CH][CH][CH][C]([CH]2)[N]([O])[O])/C1=O |
| Gibbs energy | -4232.377109 |
| Thermal correction to Energy | 0.35872 |
| Thermal correction to Enthalpy | 0.359664 |
| Thermal correction to Gibbs energy | 0.270952 |
