| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1C(=O)N2[C@@H](CS[C@H]2C(C)(C)C)C(=O)NCCC(c3ccccc3)c4ccccc4 |
| Molar mass | 500.24975 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65019 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.653961 |
| InChI | InChI=1/C31H36N2O2S/c1-22-13-11-12-18-25(22)29(35)33-27(21-36-30(33)31(2,3)4)28(34)32-20-19-26(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-18,26-27,30H,19-21H2,1-4H3,(H,32,34)/t27-,30-/m0/s1/f/h32H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1850.395159 |
| Input SMILES | O=C([C@@H]1CS[C@H](N1C(=O)c1ccccc1C)C(C)(C)C)NCCC(c1ccccc1)c1ccccc1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C31H36N2O2S/c1-22-13-11-12-18-25(22)29(35)33-27(21-36-30(33)31(2,3)4)28(34)32-20-19-26(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-18,26-27,30H,19-21H2,1-4H3,(H,32,34)/t27-,30-/m0/s1 |
| Total Energy | -1850.362606 |
| Entropy | 3.442328D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1850.361662 |
| Standard InChI Key | InChIKey=IZCAXIMYDCMQKW-FIBWVYCGSA-N |
| Final Isomeric SMILES | Cc1ccccc1C(=O)N2[C@@H](CS[C@H]2C(C)(C)C)C(=O)NCCC(c3ccccc3)c4ccccc4 |
| SMILES | O=C([C@@H]1CS[C@H](N1C(=O)c1ccccc1C)C(C)(C)C)NCCC(c1ccccc1)c1ccccc1 |
| Gibbs energy | -1850.464295 |
| Thermal correction to Energy | 0.686514 |
| Thermal correction to Enthalpy | 0.687458 |
| Thermal correction to Gibbs energy | 0.584825 |
