| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)c2nc(cs2)C(=O)Nc3ccc(nc3)NC(=O)C4CC4 |
| Molar mass | 394.10996 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00854 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.383434 |
| InChI | InChI=1/C20H18N4O3S/c1-27-15-7-4-13(5-8-15)20-23-16(11-28-20)19(26)22-14-6-9-17(21-10-14)24-18(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,26)(H,21,24,25)/f/h22,24H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1607.373067 |
| Input SMILES | COc1ccc(cc1)c1scc(n1)C(=O)Nc1ccc(nc1)NC(=O)C1CC1 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C20H18N4O3S/c1-27-15-7-4-13(5-8-15)20-23-16(11-28-20)19(26)22-14-6-9-17(21-10-14)24-18(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,26)(H,21,24,25) |
| Total Energy | -1607.349651 |
| Entropy | 2.804193D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1607.348707 |
| Standard InChI Key | InChIKey=UCPLVGBRZRMPKV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)c2scc(n2)C(=O)N[C]3[CH][CH][C]([N][CH]3)NC(=O)C4CC4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]1[S][CH]=C(N=1)C(=O)N[C]1[CH][CH][C]([N][CH]1)NC(=O)C1CC1 |
| Gibbs energy | -1607.432314 |
| Thermal correction to Energy | 0.406849 |
| Thermal correction to Enthalpy | 0.407794 |
| Thermal correction to Gibbs energy | 0.324186 |
