| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccccc3OCC=C)CCOCCO)[O-] |
| Molar mass | 494.21788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0548 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.600458 |
| InChI | InChI=1/C28H32NO7/c1-4-15-35-23-8-6-5-7-22(23)25-24(27(32)28(33)29(25)13-16-34-17-14-30)26(31)20-9-11-21(12-10-20)36-18-19(2)3/h4-12,19,25,30H,1,13-18H2,2-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1656.806416 |
| Input SMILES | C=CCOc1ccccc1[C@H]1N(CCOCCO)C(=O)C(=C1C(=O)c1ccc(cc1)OCC(C)C)[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H32NO7/c1-4-15-35-23-8-6-5-7-22(23)25-24(27(32)28(33)29(25)13-16-34-17-14-30)26(31)20-9-11-21(12-10-20)36-18-19(2)3/h4-12,19,25,30H,1,13-18H2,2-3H3/t25-/m1/s1 |
| Total Energy | -1656.772474 |
| Entropy | 3.575080D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1656.771529 |
| Standard InChI Key | InChIKey=FUCIQDPWQMPWDW-RUZDIDTESA-N |
| Final Isomeric SMILES | CC(C)CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@@H]([C]3[CH][CH][CH][CH][C]3OCC=C)N(CCOCCO)C(=O)C2=O |
| SMILES | C=CCO[C]1[CH][CH][CH][CH][C]1[C@H]1N(CCOCCO)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)OCC(C)C)=O |
| Gibbs energy | -1656.87812 |
| Thermal correction to Energy | 0.6344 |
| Thermal correction to Enthalpy | 0.635344 |
| Thermal correction to Gibbs energy | 0.528754 |
