| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1/N=C/c3cc(cc(c3[O-])Cl)Cl)nc(o2)c4ccc(cc4F)F |
| Molar mass | 417.00091 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.3013 |
| Number of basis functions | 446 |
| Zero Point Vibrational Energy | 0.263587 |
| InChI | InChI=1/C20H9Cl2F2N2O2/c21-11-5-10(19(27)15(22)6-11)9-25-13-2-4-18-17(8-13)26-20(28-18)14-3-1-12(23)7-16(14)24/h1-9H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -2138.818752 |
| Input SMILES | Fc1ccc(c(c1)F)c1nc2c(o1)ccc(c2)/N=C/c1cc(Cl)cc(c1[O-])Cl |
| Number of orbitals | 446 |
| Number of virtual orbitals | 340 |
| Standard InChI | InChI=1S/C20H9Cl2F2N2O2/c21-11-5-10(19(27)15(22)6-11)9-25-13-2-4-18-17(8-13)26-20(28-18)14-3-1-12(23)7-16(14)24/h1-9H |
| Total Energy | -2138.79763 |
| Entropy | 2.579339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2138.796686 |
| Standard InChI Key | InChIKey=GCVIXTDZHWRHNW-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([C](F)[CH]1)C2=N[C]3[CH][C]([CH][CH][C]3O2)N=C[C]4[CH][C](Cl)C=C(Cl)C4=O |
| SMILES | ClC1=[CH][C]([CH][C]([C]1=O)[CH]=N\[C]1[CH][CH][C]2[C]([CH]1)N=C(O2)[C]1[CH][CH][C]([CH][C]1F)F)Cl |
| Gibbs energy | -2138.873589 |
| Thermal correction to Energy | 0.284708 |
| Thermal correction to Enthalpy | 0.285653 |
| Thermal correction to Gibbs energy | 0.20875 |
