| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@H]3c4cccs4)CCc5ccccc5)[O-] |
| Molar mass | 444.12696 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93643 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.454902 |
| InChI | InChI=1/C26H22NO4S/c1-16-14-19-15-18(9-10-20(19)31-16)24(28)22-23(21-8-5-13-32-21)27(26(30)25(22)29)12-11-17-6-3-2-4-7-17/h2-10,13,15-16,23H,11-12,14H2,1H3/t16-,23+/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1748.373875 |
| Input SMILES | C[C@H]1Oc2c(C1)cc(cc2)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccs1)CCc1ccccc1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C26H22NO4S/c1-16-14-19-15-18(9-10-20(19)31-16)24(28)22-23(21-8-5-13-32-21)27(26(30)25(22)29)12-11-17-6-3-2-4-7-17/h2-10,13,15-16,23H,11-12,14H2,1H3/t16-,23+/m1/s1 |
| Total Energy | -1748.347802 |
| Entropy | 2.977226D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.346858 |
| Standard InChI Key | InChIKey=OWQDACHBGBDJFU-MWTRTKDXSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C]2[CH][C]([CH][CH][C]2O1)C(=O)[C]3[C@@H](N(CC[C]4[CH][CH][CH][CH][CH]4)C(=O)C3=O)c5sccc5 |
| SMILES | C[C@H]1O[C]2[C]([CH][C]([CH][CH]2)[C]([C]2[C](=O)C(=O)N([C@H]2[C]2=[CH][CH]=CS2)CC[C]2[CH][CH][CH][CH][CH]2)=O)C1 |
| Gibbs energy | -1748.435624 |
| Thermal correction to Energy | 0.480974 |
| Thermal correction to Enthalpy | 0.481919 |
| Thermal correction to Gibbs energy | 0.393153 |
