| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1O)[C@@H]2[C@H](Oc3c(cc(c4c3oc(cc4=O)c5ccccc5)O)O2)CO |
| Molar mass | 448.11582 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02432 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.440505 |
| InChI | InChI=1/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)33-24-20(32-23)11-17(29)22-16(28)10-18(31-25(22)24)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1556.782394 |
| Input SMILES | OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(cc1=O)c1ccccc1)O |
| Number of orbitals | 535 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)33-24-20(32-23)11-17(29)22-16(28)10-18(31-25(22)24)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1 |
| Total Energy | -1556.756263 |
| Entropy | 2.878182D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.755319 |
| Standard InChI Key | InChIKey=FECLWLKPCOCFKF-FYYLOGMGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]2O[C]3[CH][C](O)[C]4[C](OC(=CC4=O)[C]5[CH][CH][CH][CH][CH]5)[C]3O[C@@H]2CO |
| SMILES | OC[C@H]1O[C]2[C]([CH][C]([C]3[C]2OC(=[CH][C]3=O)[C]2[CH][CH][CH][CH][CH]2)O)O[C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)O |
| Gibbs energy | -1556.841132 |
| Thermal correction to Energy | 0.466636 |
| Thermal correction to Enthalpy | 0.467581 |
| Thermal correction to Gibbs energy | 0.381767 |
