| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)/C=C/2\C(=NC(=S)N(C2=O)c3ccccc3F)[O-] |
| Molar mass | 381.1073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.57859 |
| Number of basis functions | 445 |
| Zero Point Vibrational Energy | 0.372861 |
| InChI | InChI=1/C21H19FN2O2S/c1-21(2,3)14-10-8-13(9-11-14)12-15-18(25)23-20(27)24(19(15)26)17-7-5-4-6-16(17)22/h4-12H,1-3H3,(H,23,25,27)/b15-12+/f/h27H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1560.975757 |
| Input SMILES | S=C1N=C([O-])/C(=C\c2ccc(cc2)C(C)(C)C)/C(=O)N1c1ccccc1F |
| Number of orbitals | 445 |
| Number of virtual orbitals | 345 |
| Standard InChI | InChI=1S/C21H19FN2O2S/c1-21(2,3)14-10-8-13(9-11-14)12-15-18(25)23-20(27)24(19(15)26)17-7-5-4-6-16(17)22/h4-12H,1-3H3,(H,23,25,27)/b15-12+ |
| Total Energy | -1560.953309 |
| Entropy | 2.633775D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1560.952364 |
| Standard InChI Key | InChIKey=LCXLRFJKGDRXNU-NTCAYCPXSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)/C=C/2C(=O)[N][C](S)N([C]3[CH][CH][CH][CH][C]3F)C2=O |
| SMILES | O=C1/C(=C/[C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)/[C](=O)[N][C](S)N1[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1561.03089 |
| Thermal correction to Energy | 0.395309 |
| Thermal correction to Enthalpy | 0.396253 |
| Thermal correction to Gibbs energy | 0.317727 |
