| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)Oc2ccc(cc2)[N+](=O)[O-] |
| Molar mass | 460.13292 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.41808 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.47645 |
| InChI | InChI=1/C18H24N2O12/c1-30-17(27)18(31-10-4-2-9(3-5-10)20(28)29)6-11(23)14(19-13(25)8-22)16(32-18)15(26)12(24)7-21/h2-5,11-12,14-16,21-24,26H,6-8H2,1H3,(H,19,25)/t11-,12+,14+,15+,16+,18+/m0/s1/f/h19H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1702.215669 |
| Input SMILES | OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)CO)O)(Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC)O)O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C18H24N2O12/c1-30-17(27)18(31-10-4-2-9(3-5-10)20(28)29)6-11(23)14(19-13(25)8-22)16(32-18)15(26)12(24)7-21/h2-5,11-12,14-16,21-24,26H,6-8H2,1H3,(H,19,25)/t11-,12+,14+,15+,16+,18+/m0/s1 |
| Total Energy | -1702.184617 |
| Entropy | 3.326245D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1702.183673 |
| Standard InChI Key | InChIKey=UYMDUGWMVDDTFR-GEDSSDLISA-N |
| Final Isomeric SMILES | COC(=O)[C@]1(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O1)[C@H](O)[C@H](O)CO)O[C]2[CH][CH][C]([CH][CH]2)N([O])[O] |
| SMILES | OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)CO)O)(O[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C(=O)OC)O)O |
| Gibbs energy | -1702.282845 |
| Thermal correction to Energy | 0.507502 |
| Thermal correction to Enthalpy | 0.508446 |
| Thermal correction to Gibbs energy | 0.409274 |
