| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3cccc4c3cccc4)CCO)[O-] |
| Molar mass | 428.1498 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49833 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.458146 |
| InChI | InChI=1/C26H22NO5/c1-2-16-32-19-12-10-18(11-13-19)24(29)22-23(27(14-15-28)26(31)25(22)30)21-9-5-7-17-6-3-4-8-20(17)21/h2-13,23,28H,1,14-16H2/t23-/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1425.709192 |
| Input SMILES | OCCN1C(=O)C(=C([C@H]1c1cccc2c1cccc2)C(=O)c1ccc(cc1)OCC=C)[O-] |
| Number of orbitals | 524 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C26H22NO5/c1-2-16-32-19-12-10-18(11-13-19)24(29)22-23(27(14-15-28)26(31)25(22)30)21-9-5-7-17-6-3-4-8-20(17)21/h2-13,23,28H,1,14-16H2/t23-/m1/s1 |
| Total Energy | -1425.682759 |
| Entropy | 2.969210D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1425.681815 |
| Standard InChI Key | InChIKey=SAFHKPAAERBNKX-HSZRJFAPSA-N |
| Final Isomeric SMILES | OCCN1[C@H]([C]2[CH][CH][CH][C]3C=CC=C[C]23)[C](C(=O)[C]4[CH][CH][C]([CH][CH]4)OCC=C)C(=O)C1=O |
| SMILES | OCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)OCC=C)[C@H]1[C]1[CH][CH][CH][C]2[C]1[CH]=[CH][CH]=[CH]2)=O |
| Gibbs energy | -1425.770342 |
| Thermal correction to Energy | 0.484579 |
| Thermal correction to Enthalpy | 0.485523 |
| Thermal correction to Gibbs energy | 0.396996 |
