| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CC(=O)Nc3nccs3 |
| Molar mass | 350.14126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.20802 |
| Number of basis functions | 408 |
| Zero Point Vibrational Energy | 0.407888 |
| InChI | InChI=1/C16H22N4O3S/c1-10-6-15(2,3)9-16(7-10)12(22)20(14(23)19-16)8-11(21)18-13-17-4-5-24-13/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,17,18,21)/t10-,16-/m0/s1/f/h18-19H |
| Number of occupied orbitals | 93 |
| Energy at 0K | -1458.271439 |
| Input SMILES | C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C2=O)CC(=O)Nc1nccs1 |
| Number of orbitals | 408 |
| Number of virtual orbitals | 315 |
| Standard InChI | InChI=1S/C16H22N4O3S/c1-10-6-15(2,3)9-16(7-10)12(22)20(14(23)19-16)8-11(21)18-13-17-4-5-24-13/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,17,18,21)/t10-,16-/m0/s1 |
| Total Energy | -1458.249845 |
| Entropy | 2.523797D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1458.2489 |
| Standard InChI Key | InChIKey=CNNGZNRWEAELMM-QFYYESIMSA-N |
| Final Isomeric SMILES | C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc3sccn3)C2=O |
| SMILES | C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C2=O)CC(=O)N[C]1SC=[CH][N]=1 |
| Gibbs energy | -1458.324147 |
| Thermal correction to Energy | 0.429483 |
| Thermal correction to Enthalpy | 0.430427 |
| Thermal correction to Gibbs energy | 0.35518 |
