| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12CC[C@@H]3[C@H]([C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CCSC)C(=O)[O-])CCC4=CC(=O)CC[C@@]34C |
| Molar mass | 518.25764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83847 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.7016 |
| InChI | InChI=1/C28H40NO6S/c1-27-13-10-18(30)16-17(27)4-5-19-20-6-7-23(28(20,2)14-11-21(19)27)35-25(32)9-8-24(31)29-22(26(33)34)12-15-36-3/h16,19-23H,4-15H2,1-3H3,(H,29,31)/t19-,20+,21+,22+,23+,27+,28+/m0/s1/f/h29H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -1984.13371 |
| Input SMILES | CSCC[C@H](C(=O)[O-])NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@H]2CCC2=CC(=O)CC[C@@]12C |
| Number of orbitals | 624 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C28H40NO6S/c1-27-13-10-18(30)16-17(27)4-5-19-20-6-7-23(28(20,2)14-11-21(19)27)35-25(32)9-8-24(31)29-22(26(33)34)12-15-36-3/h16,19-23H,4-15H2,1-3H3,(H,29,31)/t19-,20+,21+,22+,23+,27+,28+/m0/s1 |
| Total Energy | -1984.099363 |
| Entropy | 3.606708D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1984.098419 |
| Standard InChI Key | InChIKey=CMAAPJYRVGAYKH-HYMICGHWSA-N |
| Final Isomeric SMILES | CSCC[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)[C]([O])[O] |
| SMILES | CSCC[C@H]([C]([O])[O])[NH][C](=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@H]2CCC2=CC(=O)CC[C@@]12C |
| Gibbs energy | -1984.205953 |
| Thermal correction to Energy | 0.735947 |
| Thermal correction to Enthalpy | 0.736891 |
| Thermal correction to Gibbs energy | 0.629356 |
