| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(c(cc1OC)C(=O)Nc2ccc(cc2)S(=O)(=O)C(F)F)[N+](=O)[O-] |
| Molar mass | 430.06463 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62052 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.354739 |
| InChI | InChI=1/C17H16F2N2O7S/c1-3-28-15-9-13(21(23)24)12(8-14(15)27-2)16(22)20-10-4-6-11(7-5-10)29(25,26)17(18)19/h4-9,17H,3H2,1-2H3,(H,20,22)/f/h20H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1881.82386 |
| Input SMILES | CCOc1cc([N+](=O)[O-])c(cc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)F |
| Number of orbitals | 471 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C17H16F2N2O7S/c1-3-28-15-9-13(21(23)24)12(8-14(15)27-2)16(22)20-10-4-6-11(7-5-10)29(25,26)17(18)19/h4-9,17H,3H2,1-2H3,(H,20,22) |
| Total Energy | -1881.79775 |
| Entropy | 2.989133D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.796806 |
| Standard InChI Key | InChIKey=CBMOMWZKLXLCTF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([C]([CH][C]1OC)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)C(F)F)N([O])[O] |
| SMILES | CCO[C]1[CH][C]([C]([CH][C]1OC)C(=O)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)C(F)F)[N]([O])[O] |
| Gibbs energy | -1881.885927 |
| Thermal correction to Energy | 0.380849 |
| Thermal correction to Enthalpy | 0.381793 |
| Thermal correction to Gibbs energy | 0.292672 |
