| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1NC(=O)C[C@H](c2ccccc2)NS(=O)(=O)c3ccc(cc3)Cl)[N+](=O)[O-] |
| Molar mass | 473.08122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92256 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.426377 |
| InChI | InChI=1/C22H20ClN3O5S/c1-15-13-18(26(28)29)9-12-20(15)24-22(27)14-21(16-5-3-2-4-6-16)25-32(30,31)19-10-7-17(23)8-11-19/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m1/s1/f/h24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2238.811575 |
| Input SMILES | O=C(Nc1ccc(cc1C)[N+](=O)[O-])C[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl |
| Number of orbitals | 528 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H20ClN3O5S/c1-15-13-18(26(28)29)9-12-20(15)24-22(27)14-21(16-5-3-2-4-6-16)25-32(30,31)19-10-7-17(23)8-11-19/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m1/s1 |
| Total Energy | -2238.78432 |
| Entropy | 3.143887D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2238.783375 |
| Standard InChI Key | InChIKey=QHRSQHIUBSLCQM-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1NC(=O)C[C@@H](N[S](=O)(=O)[C]2[CH][CH][C](Cl)[CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)N([O])[O] |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1C)[N]([O])[O])C[C@H]([C]1[CH][CH][CH][CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2238.87711 |
| Thermal correction to Energy | 0.453632 |
| Thermal correction to Enthalpy | 0.454576 |
| Thermal correction to Gibbs energy | 0.360842 |
