| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1C(=O)C2=C(C(=O)N([C@H]2c3ccc(c(c3)OC)O)CCO)[O-])OC(C)C |
| Molar mass | 440.17093 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.37426 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.500817 |
| InChI | InChI=1/C24H26NO7/c1-13(2)32-16-6-7-17(14(3)11-16)22(28)20-21(25(9-10-26)24(30)23(20)29)15-5-8-18(27)19(12-15)31-4/h5-8,11-13,21,26-27H,9-10H2,1-4H3/t21-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1501.971491 |
| Input SMILES | OCCN1[C@@H](c2ccc(c(c2)OC)O)C(=C(C1=O)[O-])C(=O)c1ccc(cc1C)OC(C)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H26NO7/c1-13(2)32-16-6-7-17(14(3)11-16)22(28)20-21(25(9-10-26)24(30)23(20)29)15-5-8-18(27)19(12-15)31-4/h5-8,11-13,21,26-27H,9-10H2,1-4H3/t21-/m0/s1 |
| Total Energy | -1501.941446 |
| Entropy | 3.223612D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1501.940501 |
| Standard InChI Key | InChIKey=ZKHIYASRGNZVHZ-NRFANRHFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]2[C](C(=O)[C]3[CH][CH][C]([CH][C]3C)OC(C)C)C(=O)C(=O)N2CCO |
| SMILES | OCCN1[C@@H]([C]2[CH][CH][C]([C]([CH]2)OC)O)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][C]1C)OC(C)C |
| Gibbs energy | -1502.036613 |
| Thermal correction to Energy | 0.530863 |
| Thermal correction to Enthalpy | 0.531807 |
| Thermal correction to Gibbs energy | 0.435696 |
