| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(c(c(c1O)OC)OC)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O)CCCCCCCCCCO |
| Molar mass | 515.24924 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.98761 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.683177 |
| InChI | InChI=1/C25H39O11/c1-14-15(12-10-8-6-4-5-7-9-11-13-26)20(23(34-3)21(33-2)16(14)27)35-25-19(30)17(28)18(29)22(36-25)24(31)32/h17-19,22,25-30H,4-13H2,1-3H3/t17-,18+,19-,22-,25-/m1/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1792.195369 |
| Input SMILES | OCCCCCCCCCCc1c(C)c(O)c(c(c1O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@H]([C@H]1O)O)O)OC)OC |
| Number of orbitals | 618 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C25H39O11/c1-14-15(12-10-8-6-4-5-7-9-11-13-26)20(23(34-3)21(33-2)16(14)27)35-25-19(30)17(28)18(29)22(36-25)24(31)32/h17-19,22,25-30H,4-13H2,1-3H3/t17-,18+,19-,22-,25-/m1/s1 |
| Total Energy | -1792.157326 |
| Entropy | 3.859668D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1792.156381 |
| Standard InChI Key | InChIKey=IBUHXBHLTIFLNV-CVJUPEPQSA-N |
| Final Isomeric SMILES | CO[C]1[C](O)[C](C)[C](CCCCCCCCCCO)[C](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@H]2O)C([O])=O)[C]1OC |
| SMILES | OCCCCCCCCCC[C]1[C]([C]([C]([C]([C]1O[C@@H]1O[C@@H]([C]([O])=O)[C@H]([C@H]([C@H]1O)O)O)OC)OC)O)C |
| Gibbs energy | -1792.271457 |
| Thermal correction to Energy | 0.721221 |
| Thermal correction to Enthalpy | 0.722165 |
| Thermal correction to Gibbs energy | 0.607089 |
