| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[NH2+]C[C@H](COc1ccc(c2c1cccc2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O |
| Molar mass | 451.18423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.2469 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.547268 |
| InChI | InChI=1/C22H29NO9/c1-11(2)23-9-12(24)10-30-15-7-8-16(14-6-4-3-5-13(14)15)31-22-19(27)17(25)18(26)20(32-22)21(28)29/h3-8,11-12,17-20,22,24-27H,9-10,23H2,1-2H3/t12-,17+,18+,19-,20+,22+/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1577.535521 |
| Input SMILES | O[C@@H](COc1ccc(c2c1cccc2)O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)C[NH2+]C(C)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H29NO9/c1-11(2)23-9-12(24)10-30-15-7-8-16(14-6-4-3-5-13(14)15)31-22-19(27)17(25)18(26)20(32-22)21(28)29/h3-8,11-12,17-20,22,24-27H,9-10,23H2,1-2H3/t12-,17+,18+,19-,20+,22+/m1/s1 |
| Total Energy | -1577.506611 |
| Entropy | 3.141204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1577.505667 |
| Standard InChI Key | InChIKey=AKXCMRGRHHLYJP-RIOANAIQSA-N |
| Final Isomeric SMILES | CC(C)[NH2]C[C@@H](O)CO[C]1[CH]C=C(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O])=O)[C]3[CH][CH]C=C[C]13 |
| SMILES | O[C@@H](CO[C]1[CH][CH]=[C]([C]2[C]1[CH]=[CH][CH][CH]2)O[C@H]1O[C@H]([C]([O])=O)[C@H]([C@@H]([C@H]1O)O)O)C[NH2]C(C)C |
| Gibbs energy | -1577.599322 |
| Thermal correction to Energy | 0.576178 |
| Thermal correction to Enthalpy | 0.577122 |
| Thermal correction to Gibbs energy | 0.483467 |
