| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Cl)[N-]S(=O)(=O)c4ccc(cc4)F |
| Molar mass | 486.10544 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49561 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.457753 |
| InChI | InChI=1/C24H22ClFN3O3S/c25-19-7-5-18(6-8-19)17-28-13-15-29(16-14-28)24(30)22-3-1-2-4-23(22)27-33(31,32)21-11-9-20(26)10-12-21/h1-12H,13-17H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2265.528716 |
| Input SMILES | Fc1ccc(cc1)S(=O)(=O)[N-]c1ccccc1C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl |
| Number of orbitals | 547 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H22ClFN3O3S/c25-19-7-5-18(6-8-19)17-28-13-15-29(16-14-28)24(30)22-3-1-2-4-23(22)27-33(31,32)21-11-9-20(26)10-12-21/h1-12H,13-17H2 |
| Total Energy | -2265.50181 |
| Entropy | 3.067651D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2265.500866 |
| Standard InChI Key | InChIKey=KOQXHWAGRZHLFC-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[CH][CH][CH][CH][C]1C(=O)N2CCN(CC2)C[C]3[CH][CH][C](Cl)[CH][CH]3)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[CH][CH][CH][CH][C]1C(=O)N1CCN(CC1)C[C]1[CH][CH][C]([CH][CH]1)Cl)([O])[O] |
| Gibbs energy | -2265.592328 |
| Thermal correction to Energy | 0.484659 |
| Thermal correction to Enthalpy | 0.485603 |
| Thermal correction to Gibbs energy | 0.394141 |
