| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)[C@H](CNS(=O)(=O)c2ccc(c(c2)Cl)F)[NH+]3CCN(CC3)c4ccc(cc4)F |
| Molar mass | 482.11167 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05971 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.467914 |
| InChI | InChI=1/C22H23ClF2N3O3S/c23-19-14-18(7-8-20(19)25)32(29,30)26-15-21(22-2-1-13-31-22)28-11-9-27(10-12-28)17-5-3-16(24)4-6-17/h1-8,13-14,21,28H,9-12,15H2,(H,26,29,30)/t21-/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2289.507701 |
| Input SMILES | Fc1ccc(cc1)N1CC[NH+](CC1)[C@H](c1ccco1)CNS(=O)(=O)c1ccc(c(c1)Cl)F |
| Number of orbitals | 534 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H23ClF2N3O3S/c23-19-14-18(7-8-20(19)25)32(29,30)26-15-21(22-2-1-13-31-22)28-11-9-27(10-12-28)17-5-3-16(24)4-6-17/h1-8,13-14,21,28H,9-12,15H2,(H,26,29,30)/t21-/m0/s1 |
| Total Energy | -2289.481268 |
| Entropy | 2.989569D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2289.480324 |
| Standard InChI Key | InChIKey=LDXQAPSGVVKVIT-NRFANRHFSA-N |
| Final Isomeric SMILES | [O][S](=O)(NC[C@H]([NH]1CCN(CC1)[C]2[CH][CH][C](F)[CH][CH]2)c3occc3)[C]4[CH][CH][C](F)[C](Cl)[CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[NH](CC1)[C@H](C1=[CH][CH]=CO1)CN[S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)Cl)F |
| Gibbs energy | -2289.569458 |
| Thermal correction to Energy | 0.494347 |
| Thermal correction to Enthalpy | 0.495291 |
| Thermal correction to Gibbs energy | 0.406157 |
