| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)[C@@H](C(C)C)NC(=O)CNC2=NS(=O)(=O)c3c2cccc3 |
| Molar mass | 413.17731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72147 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.497847 |
| InChI | InChI=1/C22H27N3O3S/c1-14(2)16-9-11-17(12-10-16)21(15(3)4)24-20(26)13-23-22-18-7-5-6-8-19(18)29(27,28)25-22/h5-12,14-15,21H,13H2,1-4H3,(H,23,25)(H,24,26)/t21-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1633.735945 |
| Input SMILES | O=C(N[C@@H](c1ccc(cc1)C(C)C)C(C)C)CNC1=NS(=O)(=O)c2c1cccc2 |
| Number of orbitals | 493 |
| Number of virtual orbitals | 383 |
| Standard InChI | InChI=1S/C22H27N3O3S/c1-14(2)16-9-11-17(12-10-16)21(15(3)4)24-20(26)13-23-22-18-7-5-6-8-19(18)29(27,28)25-22/h5-12,14-15,21H,13H2,1-4H3,(H,23,25)(H,24,26)/t21-/m1/s1 |
| Total Energy | -1633.7091 |
| Entropy | 3.017676D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1633.708156 |
| Standard InChI Key | InChIKey=CIXVJLGVUSRMTC-OAQYLSRUSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)[C@H](NC(=O)CNC2=N[S](=O)(=O)[C]3[CH][CH][CH][CH][C]23)C(C)C |
| SMILES | O=C(N[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)C(C)C)C[NH][C]1=NS(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1633.798128 |
| Thermal correction to Energy | 0.524692 |
| Thermal correction to Enthalpy | 0.525636 |
| Thermal correction to Gibbs energy | 0.435664 |
