| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CO/C(=C(\C=N\C1CC1)/C(=O)c2c(c3ccc(cc3s2)F)Cl)/[O-] |
| Molar mass | 352.02105 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.04744 |
| Number of basis functions | 377 |
| Zero Point Vibrational Energy | 0.267393 |
| InChI | InChI=1/C16H12ClFNO3S/c1-22-16(21)11(7-19-9-3-4-9)14(20)15-13(17)10-5-2-8(18)6-12(10)23-15/h2,5-7,9H,3-4H2,1H3 |
| Number of occupied orbitals | 91 |
| Energy at 0K | -1848.050764 |
| Input SMILES | CO/C(=C(/C(=O)c1sc2c(c1Cl)ccc(c2)F)\C=N\C1CC1)/[O-] |
| Number of orbitals | 377 |
| Number of virtual orbitals | 286 |
| Standard InChI | InChI=1S/C16H12ClFNO3S/c1-22-16(21)11(7-19-9-3-4-9)14(20)15-13(17)10-5-2-8(18)6-12(10)23-15/h2,5-7,9H,3-4H2,1H3 |
| Total Energy | -1848.030172 |
| Entropy | 2.548583D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1848.029228 |
| Standard InChI Key | InChIKey=YACCWDVDMXYYJV-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C](C=NC1CC1)C(=O)C2=C(Cl)[C]3[CH][CH][C](F)[CH][C]3S2 |
| SMILES | COC(=O)[C]([C](=O)C1=[C]([C]2[C]([CH][C]([CH][CH]2)F)S1)Cl)[CH]=N\C1CC1 |
| Gibbs energy | -1848.105214 |
| Thermal correction to Energy | 0.287984 |
| Thermal correction to Enthalpy | 0.288928 |
| Thermal correction to Gibbs energy | 0.212943 |
