| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4 |
| Molar mass | 457.16714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70868 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.522901 |
| InChI | InChI=1/C23H27N3O5S/c1-12-20(28)24-17-7-16(2-3-18(17)32-12)21(29)31-11-19(27)25-22(30)26-23-8-13-4-14(9-23)6-15(5-13)10-23/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,24,28)(H2,25,26,27,30)/t12-,13-,14+,15-,23-/m0/s1/f/h24-26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1821.455465 |
| Input SMILES | O=C(NC(=O)NC12CC3CC(C2)CC(C1)C3)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](S2)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H27N3O5S/c1-12-20(28)24-17-7-16(2-3-18(17)32-12)21(29)31-11-19(27)25-22(30)26-23-8-13-4-14(9-23)6-15(5-13)10-23/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,24,28)(H2,25,26,27,30)/t12-,13-,14+,15-,23-/m0/s1 |
| Total Energy | -1821.428956 |
| Entropy | 2.983096D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.428011 |
| Standard InChI Key | InChIKey=YTXVKAVWKUQRNF-BAYBQNOYSA-N |
| Final Isomeric SMILES | C[C@@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4 |
| SMILES | O=C(NC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)COC(=O)[C]1[CH][CH][C]2[C]([CH]1)NC(=O)[C@@H](S2)C |
| Gibbs energy | -1821.516952 |
| Thermal correction to Energy | 0.54941 |
| Thermal correction to Enthalpy | 0.550354 |
| Thermal correction to Gibbs energy | 0.461414 |
