| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(c1C(=O)NC2CCCC2)NC(=O)[C@H]3CC(=C(C[C@H]3C(=O)[O-])C)C)C |
| Molar mass | 417.1848 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45318 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.521132 |
| InChI | InChI=1/C22H29N2O4S/c1-11-9-16(17(22(27)28)10-12(11)2)19(25)24-21-18(13(3)14(4)29-21)20(26)23-15-7-5-6-8-15/h15-17H,5-10H2,1-4H3,(H,23,26)(H,24,25)/t16-,17+/m0/s1/f/h23-24H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1655.424785 |
| Input SMILES | O=C([C@H]1CC(=C(C[C@H]1C(=O)[O-])C)C)Nc1sc(c(c1C(=O)NC1CCCC1)C)C |
| Number of orbitals | 497 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C22H29N2O4S/c1-11-9-16(17(22(27)28)10-12(11)2)19(25)24-21-18(13(3)14(4)29-21)20(26)23-15-7-5-6-8-15/h15-17H,5-10H2,1-4H3,(H,23,26)(H,24,25)/t16-,17+/m0/s1 |
| Total Energy | -1655.396759 |
| Entropy | 3.003320D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.395814 |
| Standard InChI Key | InChIKey=UMVAAYOIWHQCND-DLBZAZTESA-N |
| Final Isomeric SMILES | CC1=C(C)C[C@@H]([C@@H](C1)[C]([O])[O])C(=O)Nc2sc(C)c(C)c2C(=O)NC3CCCC3 |
| SMILES | O=C([C@H]1CC(=C(C[C@H]1[C]([O])[O])C)C)N[C]1SC(=[C]([C]=1[C]([NH]C1CCCC1)=O)C)C |
| Gibbs energy | -1655.485358 |
| Thermal correction to Energy | 0.549159 |
| Thermal correction to Enthalpy | 0.550103 |
| Thermal correction to Gibbs energy | 0.46056 |
