| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c2cc(ccc2Cl)[N+](=O)[O-] |
| Molar mass | 425.02103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.05586 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.321435 |
| InChI | InChI=1/C17H14ClN2O7S/c1-10(16(21)11-3-5-12(6-4-11)19-28(2,25)26)27-17(22)14-9-13(20(23)24)7-8-15(14)18/h3-10H,1-2H3/t10-/m1/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -2141.394129 |
| Input SMILES | C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c1cc(ccc1Cl)[N+](=O)[O-] |
| Number of orbitals | 456 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C17H14ClN2O7S/c1-10(16(21)11-3-5-12(6-4-11)19-28(2,25)26)27-17(22)14-9-13(20(23)24)7-8-15(14)18/h3-10H,1-2H3/t10-/m1/s1 |
| Total Energy | -2141.369759 |
| Entropy | 2.837297D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2141.368815 |
| Standard InChI Key | InChIKey=KKBWAOOAQMHVRY-SNVBAGLBSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)[C]1[CH][C]([CH][CH][C]1Cl)N([O])[O])C(=O)[C]2[CH][CH][C]([CH][CH]2)[N][S](C)([O])[O] |
| SMILES | C[C@H]([C]([C]1[CH][CH][C]([CH][CH]1)[N][S]([O])([O])C)=O)OC(=O)[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O] |
| Gibbs energy | -2141.453409 |
| Thermal correction to Energy | 0.345804 |
| Thermal correction to Enthalpy | 0.346749 |
| Thermal correction to Gibbs energy | 0.262155 |
