| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1NC(=O)c2ccoc2)C(F)(F)F)[N-]S(=O)(=O)c3ccc4c(c3)OCCO4 |
| Molar mass | 467.05247 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84718 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.349093 |
| InChI | InChI=1/C20H14F3N2O6S/c21-20(22,23)15-9-13(24-19(26)12-5-6-29-11-12)1-3-16(15)25-32(27,28)14-2-4-17-18(10-14)31-8-7-30-17/h1-6,9-11H,7-8H2,(H,24,26)/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2019.016347 |
| Input SMILES | O=C(c1cocc1)Nc1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 512 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C20H14F3N2O6S/c21-20(22,23)15-9-13(24-19(26)12-5-6-29-11-12)1-3-16(15)25-32(27,28)14-2-4-17-18(10-14)31-8-7-30-17/h1-6,9-11H,7-8H2,(H,24,26) |
| Total Energy | -2018.990937 |
| Entropy | 2.978601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2018.989993 |
| Standard InChI Key | InChIKey=BJSWMTIZEBUFHP-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S](=O)([N][C]1[CH][CH][C]([CH][C]1C(F)(F)F)NC(=O)c2cocc2)[C]3[CH][CH][C]4OCCO[C]4[CH]3 |
| SMILES | O=C([C]1=COC=[CH]1)N[C]1[CH][CH][C]([C]([CH]1)C(F)(F)F)[N][S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -2019.0788 |
| Thermal correction to Energy | 0.374503 |
| Thermal correction to Enthalpy | 0.375447 |
| Thermal correction to Gibbs energy | 0.286639 |
