| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1cc(cs1)C(=O)N2CC[C@@]3(C2)CCC[NH+](C3)Cc4ccc(cc4)F |
| Molar mass | 401.1699 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26433 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.486319 |
| InChI | InChI=1/C22H26FN2O2S/c1-16(26)20-11-18(13-28-20)21(27)25-10-8-22(15-25)7-2-9-24(14-22)12-17-3-5-19(23)6-4-17/h3-6,11,13,24H,2,7-10,12,14-15H2,1H3/t22-/m0/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1603.133799 |
| Input SMILES | Fc1ccc(cc1)C[NH+]1CCC[C@@]2(C1)CCN(C2)C(=O)c1csc(c1)C(=O)C |
| Number of orbitals | 476 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C22H26FN2O2S/c1-16(26)20-11-18(13-28-20)21(27)25-10-8-22(15-25)7-2-9-24(14-22)12-17-3-5-19(23)6-4-17/h3-6,11,13,24H,2,7-10,12,14-15H2,1H3/t22-/m0/s1 |
| Total Energy | -1603.109652 |
| Entropy | 2.785444D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1603.108708 |
| Standard InChI Key | InChIKey=AYCDTZKRNIJDKQ-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC(=O)c1scc(c1)C(=O)N2CC[C@]3(CCC[NH](C[C]4[CH][CH][C](F)[CH][CH]4)C3)C2 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C[NH]1CCC[C@@]2(C1)CCN(C2)C(=O)[C]1=[CH]SC(=[CH]1)C(=O)C |
| Gibbs energy | -1603.191756 |
| Thermal correction to Energy | 0.510466 |
| Thermal correction to Enthalpy | 0.51141 |
| Thermal correction to Gibbs energy | 0.428362 |
