| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](/C=C(\C)/[C@@H]([C@H](C)[C@H]([C@@H](/C=C/CC/C=C/C(=O)[O-])OC)O)O)C(=O)CCCC1CC(=O)NC(=O)C1 |
| Molar mass | 506.27539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.74541 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.693688 |
| InChI | InChI=1/C27H40NO8/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19+,22-,26+,27-/m1/s1/f/h28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1698.386709 |
| Input SMILES | CO[C@@H]([C@@H]([C@H]([C@H](/C(=C/[C@H](C(=O)CCCC1CC(=O)NC(=O)C1)C)/C)O)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(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19+,22-,26+,27-/m1/s1 |
| Total Energy | -1698.347753 |
| Entropy | 4.103538D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1698.346809 |
| Standard InChI Key | InChIKey=KMZLOJSCVHNBMD-ZOZXKTQFSA-N |
| Final Isomeric SMILES | CO[C@H](\C=C\CC\C=C\C([O])=O)[C@H](O)[C@@H](C)[C@@H](O)\C(C)=C\[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 |
| SMILES | CO[C@@H]([C@@H]([C@H]([C@H](/C(=C/[C@H](C(=O)CCCC1CC(=O)NC(=O)C1)C)/C)O)C)O)/C=C/CC/C=C/[C]([O])=O |
| Gibbs energy | -1698.469156 |
| Thermal correction to Energy | 0.732643 |
| Thermal correction to Enthalpy | 0.733587 |
| Thermal correction to Gibbs energy | 0.611241 |
