| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cs/c(=N\C(=O)C[C@@H]2[C@H](c3cc4c(cc3OC2=O)OC(CC4)(C)C)C)/[nH]1 |
| Molar mass | 408.20828 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.41266 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.556957 |
| InChI | InChI=1/C21H32N2O4S/c1-11-10-28-20(22-11)23-18(24)8-15-12(2)14-7-13-5-6-21(3,4)27-16(13)9-17(14)26-19(15)25/h11-17H,5-10H2,1-4H3,(H,22,23,24)/t11-,12-,13+,14-,15+,16+,17+/m0/s1/f/h22H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1619.214653 |
| Input SMILES | O=C1Oc2cc3OC(C)(C)CCc3cc2[C@@H]([C@H]1CC(=O)/N=c/1\scc([nH]1)C)C |
| Number of orbitals | 488 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C21H32N2O4S/c1-11-10-28-20(22-11)23-18(24)8-15-12(2)14-7-13-5-6-21(3,4)27-16(13)9-17(14)26-19(15)25/h11-17H,5-10H2,1-4H3,(H,22,23,24)/t11-,12-,13+,14-,15+,16+,17+/m0/s1 |
| Total Energy | -1619.188863 |
| Entropy | 2.857756D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.187919 |
| Standard InChI Key | InChIKey=IQPQGMANFQOKIU-NZLQQEQQSA-N |
| Final Isomeric SMILES | C[C@H]1CS[C]([N]C(=O)C[C@@H]2[C@@H](C)[C@@H]3C[C@H]4CCC(C)(C)O[C@@H]4C[C@H]3OC2=O)N1 |
| SMILES | O=C1O[C@@H]2C[C@H]3OC(C)(C)CC[C@@H]3C[C@H]2[C@@H]([C@H]1CC(=O)[N][C]1[NH][C@H](CS1)C)C |
| Gibbs energy | -1619.273123 |
| Thermal correction to Energy | 0.582748 |
| Thermal correction to Enthalpy | 0.583692 |
| Thermal correction to Gibbs energy | 0.498487 |
