| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)n2c(=O)c3ccc(cc3nc2[S-])C(=O)Nc4ccc(cc4)Oc5ccccc5 |
| Molar mass | 494.11745 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.59056 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.455657 |
| InChI | InChI=1/C28H21N3O4S/c1-34-21-14-10-20(11-15-21)31-27(33)24-16-7-18(17-25(24)30-28(31)36)26(32)29-19-8-12-23(13-9-19)35-22-5-3-2-4-6-22/h2-17H,1H3,(H,29,32)(H,30,36)/f/h29,36H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1931.898845 |
| Input SMILES | COc1ccc(cc1)n1c([S-])nc2c(c1=O)ccc(c2)C(=O)Nc1ccc(cc1)Oc1ccccc1 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C28H21N3O4S/c1-34-21-14-10-20(11-15-21)31-27(33)24-16-7-18(17-25(24)30-28(31)36)26(32)29-19-8-12-23(13-9-19)35-22-5-3-2-4-6-22/h2-17H,1H3,(H,29,32)(H,30,36) |
| Total Energy | -1931.870911 |
| Entropy | 3.171155D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1931.869967 |
| Standard InChI Key | InChIKey=HXNZMIWDQABRLU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2[C](S)[N][C]3[CH][C]([CH][CH][C]3C2=O)C(=O)N[C]4[CH][CH][C]([CH][CH]4)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N1[C](S)[N][C]2[C]([CH][CH][C]([CH]2)C(=O)N[C]2[CH][CH][C]([CH][CH]2)O[C]2[CH][CH][CH][CH][CH]2)C1=O |
| Gibbs energy | -1931.964515 |
| Thermal correction to Energy | 0.48359 |
| Thermal correction to Enthalpy | 0.484535 |
| Thermal correction to Gibbs energy | 0.389986 |
