| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)C(F)(F)F)/C=C/C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)C(=O)[O-] |
| Molar mass | 474.0623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.21641 |
| Number of basis functions | 529 |
| Zero Point Vibrational Energy | 0.366563 |
| InChI | InChI=1/C23H15F3NO5S/c24-23(25,26)18-3-1-2-15(14-18)4-13-21(28)16-7-11-20(12-8-16)33(31,32)27-19-9-5-17(6-10-19)22(29)30/h1-14,27H/b13-4+ |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2003.921883 |
| Input SMILES | O=C(c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)[O-])/C=C/c1cccc(c1)C(F)(F)F |
| Number of orbitals | 529 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H15F3NO5S/c24-23(25,26)18-3-1-2-15(14-18)4-13-21(28)16-7-11-20(12-8-16)33(31,32)27-19-9-5-17(6-10-19)22(29)30/h1-14,27H/b13-4+ |
| Total Energy | -2003.895109 |
| Entropy | 3.137448D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2003.894165 |
| Standard InChI Key | InChIKey=WCJOPIIKGFFYMD-YIXHJXPBSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][CH][C]([CH]1)/C=C/C(=O)[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)/C=C/[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F |
| Gibbs energy | -2003.987708 |
| Thermal correction to Energy | 0.393338 |
| Thermal correction to Enthalpy | 0.394282 |
| Thermal correction to Gibbs energy | 0.300739 |
