| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cc(cc(c3C)C)C(=O)[O-])[N+](=O)[O-] |
| Molar mass | 496.08483 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.42403 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.452014 |
| InChI | InChI=1/C20H22N3O8S2/c1-13-4-5-17(23(26)27)12-18(13)32(28,29)21-6-8-22(9-7-21)33(30,31)19-11-16(20(24)25)10-14(2)15(19)3/h4-5,10-12H,6-9H2,1-3H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2326.774137 |
| Input SMILES | [O-]C(=O)c1cc(C)c(c(c1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1cc(ccc1C)[N+](=O)[O-])C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C20H22N3O8S2/c1-13-4-5-17(23(26)27)12-18(13)32(28,29)21-6-8-22(9-7-21)33(30,31)19-11-16(20(24)25)10-14(2)15(19)3/h4-5,10-12H,6-9H2,1-3H3 |
| Total Energy | -2326.745061 |
| Entropy | 3.145128D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2326.744116 |
| Standard InChI Key | InChIKey=RWRAFYSMINKRMS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C]([C]1C)[S]([O])([O])N2CCN(CC2)[S]([O])(=O)[C]3[CH][C]([CH][CH][C]3C)N([O])[O])[C](=O)=O |
| SMILES | O=[C](=O)[C]1[CH][C]([C]([C]([CH]1)[S]([O])([O])N1CCN(CC1)[S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1C)[N]([O])[O])C)C |
| Gibbs energy | -2326.837888 |
| Thermal correction to Energy | 0.481091 |
| Thermal correction to Enthalpy | 0.482035 |
| Thermal correction to Gibbs energy | 0.388264 |
