| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ncc1Cl)NC(=O)c2cc(c(cc2Cl)Cl)F |
| Molar mass | 317.95297 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39821 |
| Number of basis functions | 309 |
| Zero Point Vibrational Energy | 0.172112 |
| InChI | InChI=1/C12H6Cl3FN2O/c13-6-1-2-11(17-5-6)18-12(19)7-3-10(16)9(15)4-8(7)14/h1-5H,(H,17,18,19)/f/h18H |
| Number of occupied orbitals | 80 |
| Energy at 0K | -2119.382714 |
| Input SMILES | Clc1ccc(nc1)NC(=O)c1cc(F)c(cc1Cl)Cl |
| Number of orbitals | 309 |
| Number of virtual orbitals | 229 |
| Standard InChI | InChI=1S/C12H6Cl3FN2O/c13-6-1-2-11(17-5-6)18-12(19)7-3-10(16)9(15)4-8(7)14/h1-5H,(H,17,18,19) |
| Total Energy | -2119.367101 |
| Entropy | 2.136508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2119.366157 |
| Standard InChI Key | InChIKey=LPIKFAZNRSUDGU-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][C]([C](Cl)[CH][C]1Cl)C(=O)N[C]2[CH][CH][C](Cl)[CH][N]2 |
| SMILES | Cl[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]1[CH][C]([C]([CH][C]1Cl)Cl)F |
| Gibbs energy | -2119.429857 |
| Thermal correction to Energy | 0.187725 |
| Thermal correction to Enthalpy | 0.188669 |
| Thermal correction to Gibbs energy | 0.124969 |
