| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)OCC=C)CCCO)[O-] |
| Molar mass | 450.19166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02214 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.532176 |
| InChI | InChI=1/C26H28NO6/c1-4-15-33-20-10-7-18(8-11-20)23-22(25(30)26(31)27(23)13-6-14-28)24(29)19-9-12-21(32-5-2)17(3)16-19/h4,7-12,16,23,28H,1,5-6,13-15H2,2-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1503.958271 |
| Input SMILES | OCCCN1[C@H](c2ccc(cc2)OCC=C)C(=C(C1=O)[O-])C(=O)c1ccc(c(c1)C)OCC |
| Number of orbitals | 551 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H28NO6/c1-4-15-33-20-10-7-18(8-11-20)23-22(25(30)26(31)27(23)13-6-14-28)24(29)19-9-12-21(32-5-2)17(3)16-19/h4,7-12,16,23,28H,1,5-6,13-15H2,2-3H3/t23-/m1/s1 |
| Total Energy | -1503.927 |
| Entropy | 3.373436D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1503.926056 |
| Standard InChI Key | InChIKey=RATAKNDSJCPIEX-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@@H]([C]3[CH][CH][C]([CH][CH]3)OCC=C)N(CCCO)C(=O)C2=O |
| SMILES | OCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)OCC=C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([C]([CH]1)C)OCC |
| Gibbs energy | -1504.026635 |
| Thermal correction to Energy | 0.563447 |
| Thermal correction to Enthalpy | 0.564392 |
| Thermal correction to Gibbs energy | 0.463813 |
