| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc2cc(c3c(c2)O[C@@H](CC3=O)c4ccccc4O)O)O)O)O |
| Molar mass | 462.11621 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17073 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.463572 |
| InChI | InChI=1/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-9-6-12(24)16-13(25)8-14(32-15(16)7-9)10-4-2-3-5-11(10)23/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19-,20+,22+/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1668.935834 |
| Input SMILES | COC(=O)[C@@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 539 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-9-6-12(24)16-13(25)8-14(32-15(16)7-9)10-4-2-3-5-11(10)23/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19-,20+,22+/m0/s1 |
| Total Energy | -1668.908056 |
| Entropy | 2.999195D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1668.907112 |
| Standard InChI Key | InChIKey=IENACIKURRXMBA-AYUKYWPVSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H]1O[C@@H](O[C]2[CH][C](O)[C]3[C]([CH]2)O[C@@H](CC3=O)[C]4[CH][CH][CH][CH][C]4O)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | COC(=O)[C@@H]1O[C@@H](O[C]2[CH][C]3[C]([C]([CH]2)O)C(=O)C[C@H](O3)[C]2[CH][CH][CH][CH][C]2O)[C@H]([C@H]([C@@H]1O)O)O |
| Gibbs energy | -1668.996533 |
| Thermal correction to Energy | 0.491351 |
| Thermal correction to Enthalpy | 0.492295 |
| Thermal correction to Gibbs energy | 0.402873 |
