| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1OCC)[C@H]2C(=C(C(=O)N2CCOC)[O-])C(=O)c3ccco3 |
| Molar mass | 442.18658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16038 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.525957 |
| InChI | InChI=1/C24H28NO7/c1-4-6-12-31-17-10-9-16(15-19(17)30-5-2)21-20(22(26)18-8-7-13-32-18)23(27)24(28)25(21)11-14-29-3/h7-10,13,15,21H,4-6,11-12,14H2,1-3H3/t21-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1503.068917 |
| Input SMILES | CCCCOc1ccc(cc1OCC)[C@@H]1N(CCOC)C(=O)C(=C1C(=O)c1ccco1)[O-] |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H28NO7/c1-4-6-12-31-17-10-9-16(15-19(17)30-5-2)21-20(22(26)18-8-7-13-32-18)23(27)24(28)25(21)11-14-29-3/h7-10,13,15,21H,4-6,11-12,14H2,1-3H3/t21-/m0/s1 |
| Total Energy | -1503.038204 |
| Entropy | 3.338957D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1503.03726 |
| Standard InChI Key | InChIKey=HVBIHECXDXQIED-NRFANRHFSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@H]2[C](C(=O)C(=O)N2CCOC)C(=O)c3occc3 |
| SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]1N(CCOC)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CO1)=O |
| Gibbs energy | -1503.136811 |
| Thermal correction to Energy | 0.55667 |
| Thermal correction to Enthalpy | 0.557614 |
| Thermal correction to Gibbs energy | 0.458063 |
