| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cc2cc(ccc2OS(=O)(=O)c3ccc(s3)CC(=O)[O-])[N+](=O)[O-] |
| Molar mass | 432.02117 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.37506 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.329042 |
| InChI | InChI=1/C19H14NO7S2/c21-18(22)12-16-7-9-19(28-16)29(25,26)27-17-8-6-15(20(23)24)11-14(17)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2100.675609 |
| Input SMILES | [O-]C(=O)Cc1ccc(s1)S(=O)(=O)Oc1ccc(cc1Cc1ccccc1)[N+](=O)[O-] |
| Number of orbitals | 471 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C19H14NO7S2/c21-18(22)12-16-7-9-19(28-16)29(25,26)27-17-8-6-15(20(23)24)11-14(17)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2 |
| Total Energy | -2100.651709 |
| Entropy | 2.850478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2100.650765 |
| Standard InChI Key | InChIKey=FBRUCJZKFGVPCY-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](O[S](=O)(=O)[C]2[CH]C=C(CC([O])=O)S2)[C]([CH]1)C[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=[C]([O])C[C]1=[CH][CH][C](S1)S(=O)(=O)O[C]1[CH][CH][C]([CH][C]1C[C]1[CH][CH][CH][CH][CH]1)[N]([O])[O] |
| Gibbs energy | -2100.735752 |
| Thermal correction to Energy | 0.352942 |
| Thermal correction to Enthalpy | 0.353886 |
| Thermal correction to Gibbs energy | 0.268899 |
