| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)[N+](=O)[O-] |
| Molar mass | 465.12711 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69208 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.472798 |
| InChI | InChI=1/C21H23NO11/c23-9-16-18(27)19(28)20(29)21(33-16)32-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(5-2-10)22(30)31/h1-2,4-5,7-8,16,18-21,23-24,26-29H,3,6,9H2/t16-,18-,19+,20+,21-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1685.932923 |
| Input SMILES | OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)[N+](=O)[O-])O)[C@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 541 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C21H23NO11/c23-9-16-18(27)19(28)20(29)21(33-16)32-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(5-2-10)22(30)31/h1-2,4-5,7-8,16,18-21,23-24,26-29H,3,6,9H2/t16-,18-,19+,20+,21-/m1/s1 |
| Total Energy | -1685.90359 |
| Entropy | 3.218447D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1685.902646 |
| Standard InChI Key | InChIKey=UZMKMTNQYIJXTD-BVJIBDCISA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)CCC(=O)[C]2[C](O)[CH][C](O)[CH][C]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O |
| SMILES | OC[C@H]1O[C@@H](O[C]2[CH][C]([CH][C]([C]2C(=O)CC[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])O)O)[C@H]([C@H]([C@@H]1O)O)O |
| Gibbs energy | -1685.998604 |
| Thermal correction to Energy | 0.502132 |
| Thermal correction to Enthalpy | 0.503076 |
| Thermal correction to Gibbs energy | 0.407117 |
