| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)c2nnc(o2)SCC(=O)Nc3ccc(cc3)NC(=O)C |
| Molar mass | 396.12561 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51684 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.403783 |
| InChI | InChI=1/C20H20N4O3S/c1-12-4-5-15(10-13(12)2)19-23-24-20(27-19)28-11-18(26)22-17-8-6-16(7-9-17)21-14(3)25/h4-10H,11H2,1-3H3,(H,21,25)(H,22,26)/f/h21-22H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1608.52901 |
| Input SMILES | O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnc(o1)c1ccc(c(c1)C)C |
| Number of orbitals | 464 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C20H20N4O3S/c1-12-4-5-15(10-13(12)2)19-23-24-20(27-19)28-11-18(26)22-17-8-6-16(7-9-17)21-14(3)25/h4-10H,11H2,1-3H3,(H,21,25)(H,22,26) |
| Total Energy | -1608.503278 |
| Entropy | 3.022640D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1608.502334 |
| Standard InChI Key | InChIKey=FDLIUQMYRPULJH-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)c2oc(SCC(=O)N[C]3[CH][CH][C]([CH][CH]3)NC(C)=O)nn2 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)NC(=O)C)CSc1nnc(o1)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1608.592454 |
| Thermal correction to Energy | 0.429515 |
| Thermal correction to Enthalpy | 0.430459 |
| Thermal correction to Gibbs energy | 0.340339 |
