| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H](C[NH+](C1)C(C)(C)CNC(=O)c2cc(ccc2Cl)S(=O)(=O)NC(C)C)C |
| Molar mass | 444.20877 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84937 |
| Number of basis functions | 513 |
| Zero Point Vibrational Energy | 0.596374 |
| InChI | InChI=1/C21H35ClN3O3S/c1-14(2)24-29(27,28)17-7-8-19(22)18(10-17)20(26)23-13-21(5,6)25-11-15(3)9-16(4)12-25/h7-8,10,14-16,24-25H,9,11-13H2,1-6H3,(H,23,26)/t15-,16-/m1/s1/f/h23H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2059.709334 |
| Input SMILES | C[C@@H]1C[C@@H](C)C[NH+](C1)C(CNC(=O)c1cc(ccc1Cl)S(=O)(=O)NC(C)C)(C)C |
| Number of orbitals | 513 |
| Number of virtual orbitals | 394 |
| Standard InChI | InChI=1S/C21H35ClN3O3S/c1-14(2)24-29(27,28)17-7-8-19(22)18(10-17)20(26)23-13-21(5,6)25-11-15(3)9-16(4)12-25/h7-8,10,14-16,24-25H,9,11-13H2,1-6H3,(H,23,26)/t15-,16-/m1/s1 |
| Total Energy | -2059.680038 |
| Entropy | 3.122489D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2059.679094 |
| Standard InChI Key | InChIKey=PPYSDICBAPNCJK-HZPDHXFCSA-N |
| Final Isomeric SMILES | CC(C)N[S](=O)(=O)[C]1[CH][CH][C](Cl)[C]([CH]1)C(=O)NCC(C)(C)[NH]2C[C@H](C)C[C@@H](C)C2 |
| SMILES | C[C@@H]1C[C@@H](C)C[NH](C1)C(CNC(=O)[C]1[CH][C]([CH][CH][C]1Cl)S(=O)(=O)NC(C)C)(C)C |
| Gibbs energy | -2059.772191 |
| Thermal correction to Energy | 0.625669 |
| Thermal correction to Enthalpy | 0.626614 |
| Thermal correction to Gibbs energy | 0.533517 |
