| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O |
| Molar mass | 463.13259 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34352 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.494253 |
| InChI | InChI=1/C18H25NO13/c20-5-9-11(22)13(24)14(25)17(30-9)32-16-12(23)10(6-21)31-18(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1723.159413 |
| Input SMILES | OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O |
| Number of orbitals | 530 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)14(25)17(30-9)32-16-12(23)10(6-21)31-18(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18-/m0/s1 |
| Total Energy | -1723.130764 |
| Entropy | 3.067885D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1723.12982 |
| Standard InChI Key | InChIKey=LBTDRWMZFQVCAR-AQUHKGKMSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]2O |
| SMILES | OC[C@H]1O[C@H](O[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O |
| Gibbs energy | -1723.221289 |
| Thermal correction to Energy | 0.522902 |
| Thermal correction to Enthalpy | 0.523846 |
| Thermal correction to Gibbs energy | 0.432377 |
