| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](/C=C(\C)/[C@H]([C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)O)[C@@H]([C@@H](/C=C/CC/C=C/C(=O)[O-])OC)O |
| Molar mass | 506.27539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60554 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.693798 |
| InChI | InChI=1/C27H40NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26+,27-/m0/s1/f/h28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1698.393753 |
| Input SMILES | CO[C@@H]([C@H]([C@H](/C=C(/[C@H]([C@H](C(=O)CCCC1CC(=O)NC(=O)C1)C)O)\C)C)O)/C=C/CC/C=C/C(=O)[O-] |
| Number of orbitals | 620 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C27H40NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26+,27-/m0/s1 |
| Total Energy | -1698.354975 |
| Entropy | 4.038504D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1698.354031 |
| Standard InChI Key | InChIKey=ZJOCTOOWIPBHND-FNHQLPBFSA-N |
| Final Isomeric SMILES | CO[C@H](\C=C\CC\C=C\C([O])=O)[C@@H](O)[C@@H](C)\C=C(C)\[C@@H](O)[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 |
| SMILES | CO[C@@H]([C@H]([C@H](/C=C(/[C@H]([C@H](C(=O)CCCC1CC(=O)NC(=O)C1)C)O)\C)C)O)/C=C/CC/C=C/[C]([O])=O |
| Gibbs energy | -1698.474439 |
| Thermal correction to Energy | 0.732576 |
| Thermal correction to Enthalpy | 0.73352 |
| Thermal correction to Gibbs energy | 0.613112 |
