| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1c(c2c(s1)C[C@H](CC2)C(C)(C)C)C(=O)N)Oc3ccc(cc3)Cl |
| Molar mass | 434.14309 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9846 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.495104 |
| InChI | InChI=1/C22H27ClN2O3S/c1-12(28-15-8-6-14(23)7-9-15)20(27)25-21-18(19(24)26)16-10-5-13(22(2,3)4)11-17(16)29-21/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,26)(H,25,27)/t12-,13+/m1/s1/f/h25H,24H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2038.84878 |
| Input SMILES | O=C([C@H](Oc1ccc(cc1)Cl)C)Nc1sc2c(c1C(=O)N)CC[C@@H](C2)C(C)(C)C |
| Number of orbitals | 497 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C22H27ClN2O3S/c1-12(28-15-8-6-14(23)7-9-15)20(27)25-21-18(19(24)26)16-10-5-13(22(2,3)4)11-17(16)29-21/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,26)(H,25,27)/t12-,13+/m1/s1 |
| Total Energy | -2038.821642 |
| Entropy | 2.976790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2038.820698 |
| Standard InChI Key | InChIKey=BRTFFAFGGXZTCI-OLZOCXBDSA-N |
| Final Isomeric SMILES | C[C@@H](O[C]1[CH][CH][C](Cl)[CH][CH]1)C(=O)N[C]2SC3=C(CC[C@@H](C3)C(C)(C)C)[C]2C(N)=O |
| SMILES | O=C([C@H](O[C]1[CH][CH][C]([CH][CH]1)Cl)C)N[C]1SC2=[C]([C]1C(=O)N)CC[C@@H](C2)C(C)(C)C |
| Gibbs energy | -2038.909451 |
| Thermal correction to Energy | 0.522241 |
| Thermal correction to Enthalpy | 0.523186 |
| Thermal correction to Gibbs energy | 0.434432 |
