| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1[nH]cc(n1)S(=O)(=O)[N-]c2ccc(cc2Cl)F |
| Molar mass | 302.01663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69317 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.220562 |
| InChI | InChI=1/C11H10ClFN3O2S/c1-2-10-14-6-11(15-10)19(17,18)16-9-4-3-7(13)5-8(9)12/h3-6H,2H2,1H3,(H,14,15)/f/h14H |
| Number of occupied orbitals | 78 |
| Energy at 0K | -1691.592475 |
| Input SMILES | CCc1[nH]cc(n1)S(=O)(=O)[N-]c1ccc(cc1Cl)F |
| Number of orbitals | 313 |
| Number of virtual orbitals | 235 |
| Standard InChI | InChI=1S/C11H10ClFN3O2S/c1-2-10-14-6-11(15-10)19(17,18)16-9-4-3-7(13)5-8(9)12/h3-6H,2H2,1H3,(H,14,15) |
| Total Energy | -1691.575854 |
| Entropy | 2.212510D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1691.57491 |
| Standard InChI Key | InChIKey=QECJAUXVBNOAPD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCc1[nH]cc(n1)[S]([O])([O])[N][C]2[CH][CH][C](F)[CH][C]2Cl |
| SMILES | CCC1=[N][C](=CN1)[S]([N][C]1[CH][CH][C]([CH][C]1Cl)F)([O])[O] |
| Gibbs energy | -1691.640876 |
| Thermal correction to Energy | 0.237183 |
| Thermal correction to Enthalpy | 0.238127 |
| Thermal correction to Gibbs energy | 0.172161 |
