| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC2CCN(CC2)c3ccc(cc3C(=O)[O-])NS(=O)(=O)c4ccc(cc4)F |
| Molar mass | 467.14408 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36256 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.484952 |
| InChI | InChI=1/C25H24FN2O4S/c26-20-6-9-22(10-7-20)33(31,32)27-21-8-11-24(23(17-21)25(29)30)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,27H,12-16H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1865.466204 |
| Input SMILES | Fc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(CC1)Cc1ccccc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H24FN2O4S/c26-20-6-9-22(10-7-20)33(31,32)27-21-8-11-24(23(17-21)25(29)30)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,27H,12-16H2 |
| Total Energy | -1865.439429 |
| Entropy | 3.049136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.438484 |
| Standard InChI Key | InChIKey=JTGZGIWNWCRSJQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]([O])[C]1[CH][C]([CH][CH][C]1N2CCC(CC2)C[C]3[CH][CH][CH][CH][CH]3)N[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][C]([C]([CH]1)[C]([O])[O])[N@@]1CC[C@H](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1865.529394 |
| Thermal correction to Energy | 0.511728 |
| Thermal correction to Enthalpy | 0.512672 |
| Thermal correction to Gibbs energy | 0.421763 |
