| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)F)c4ccc5c(c4)OCCO5)C(=O)[O-] |
| Molar mass | 487.10673 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99711 |
| Number of basis functions | 576 |
| Zero Point Vibrational Energy | 0.4285 |
| InChI | InChI=1/C27H18FNO7/c1-14-2-3-17(27(33)34)12-19(14)29-23(16-6-9-20-21(13-16)36-11-10-35-20)22(25(31)26(29)32)24(30)15-4-7-18(28)8-5-15/h2-9,12-13,23H,10-11H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1710.427352 |
| Input SMILES | Fc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc2c(c1)OCCO2)c1cc(ccc1C)C(=O)[O-] |
| Number of orbitals | 576 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C27H18FNO7/c1-14-2-3-17(27(33)34)12-19(14)29-23(16-6-9-20-21(13-16)36-11-10-35-20)22(25(31)26(29)32)24(30)15-4-7-18(28)8-5-15/h2-9,12-13,23H,10-11H2,1H3/t23-/m1/s1 |
| Total Energy | -1710.399535 |
| Entropy | 3.011068D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1710.39859 |
| Standard InChI Key | InChIKey=UAZVEWTUBDYPLJ-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1N2[C@H]([C]3[CH][CH][C]4OCCO[C]4[CH]3)[C](C(=O)[C]5[CH][CH][C](F)[CH][CH]5)C(=O)C2=O)C([O])=O |
| SMILES | O=C1[C](=O)[C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@H](N1[C]1[CH][C]([CH][CH][C]1C)[C]([O])=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1710.488365 |
| Thermal correction to Energy | 0.456317 |
| Thermal correction to Enthalpy | 0.457262 |
| Thermal correction to Gibbs energy | 0.367487 |
