| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)O |
| Molar mass | 514.31418 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.4434 |
| Number of basis functions | 632 |
| Zero Point Vibrational Energy | 0.772514 |
| InChI | InChI=1/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22+,24-,25-,26-,27-/m1/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -1722.129508 |
| Input SMILES | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O |
| Number of orbitals | 632 |
| Number of virtual orbitals | 492 |
| Standard InChI | InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22+,24-,25-,26-,27-/m1/s1 |
| Total Energy | -1722.08968 |
| Entropy | 4.224149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1722.088735 |
| Standard InChI Key | InChIKey=HUSISCNTLUEZCN-YTBMUXGUSA-N |
| Final Isomeric SMILES | CC\C=C/C/C=C\C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O |
| SMILES | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O |
| Gibbs energy | -1722.214678 |
| Thermal correction to Energy | 0.812342 |
| Thermal correction to Enthalpy | 0.813287 |
| Thermal correction to Gibbs energy | 0.687344 |
