| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(N2[C@@H]([C@](C2=O)(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)[O-])OC)OC1)C(=O)[O-] |
| Molar mass | 404.08558 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.491 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.358931 |
| InChI | InChI=1/C18H16N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)/t11-,17-,18-/m1/s1/f/h19H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1473.229776 |
| Input SMILES | CO[C@]1(NC(=O)[C@@H](c2ccc(cc2)O)C(=O)[O-])C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])C |
| Number of orbitals | 467 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C18H16N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)/t11-,17-,18-/m1/s1 |
| Total Energy | -1473.20442 |
| Entropy | 2.844977D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1473.203476 |
| Standard InChI Key | InChIKey=QUGMFZRZFWVYEQ-HWOJHCLVSA-N |
| Final Isomeric SMILES | CO[C@@]1(NC(=O)[C@H]([C]([O])[O])[C]2[CH][CH][C](O)[CH][CH]2)[C@H]3OCC(=C(N3C1=O)C([O])=O)C |
| SMILES | CO[C@]1(NC(=O)[C@@H]([C]2[CH][CH][C]([CH][CH]2)O)[C]([O])[O])C(=O)N2[C@@H]1OCC(=C2[C]([O])=O)C |
| Gibbs energy | -1473.288299 |
| Thermal correction to Energy | 0.384287 |
| Thermal correction to Enthalpy | 0.385231 |
| Thermal correction to Gibbs energy | 0.300408 |
