| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(s1)S(=O)(=O)N2CCN(CC2)c3cc(c(cc3[N+](=O)[O-])C(F)(F)F)Cl |
| Molar mass | 469.01446 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74406 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.337885 |
| InChI | InChI=1/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2629.682091 |
| Input SMILES | Cc1ccc(s1)S(=O)(=O)N1CCN(CC1)c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F |
| Number of orbitals | 477 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3 |
| Total Energy | -2629.656991 |
| Entropy | 2.855710D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2629.656047 |
| Standard InChI Key | InChIKey=FOGVVXLSZOFQEX-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1sc(cc1)[S](=O)(=O)N2CCN(CC2)[C]3[CH][C](Cl)[C]([CH][C]3N([O])[O])C(F)(F)F |
| SMILES | FC([C]1[CH][C]([C]([CH][C]1Cl)[N@@]1CCN(CC1)S(=O)(=O)C1=[CH][CH]=[C](S1)C)[N]([O])[O])(F)F |
| Gibbs energy | -2629.74119 |
| Thermal correction to Energy | 0.362985 |
| Thermal correction to Enthalpy | 0.36393 |
| Thermal correction to Gibbs energy | 0.278787 |
