| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)NC(=O)/C(=C/c2ccc(c(c2)Cl)Cl)/C#N)F |
| Molar mass | 334.0076 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43683 |
| Number of basis functions | 356 |
| Zero Point Vibrational Energy | 0.230855 |
| InChI | InChI=1/C16H9Cl2FN2O/c17-12-6-5-10(8-13(12)18)7-11(9-20)16(22)21-15-4-2-1-3-14(15)19/h1-8H,(H,21,22)/b11-7+/f/h21H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1813.061288 |
| Input SMILES | N#C/C(=C\c1ccc(c(c1)Cl)Cl)/C(=O)Nc1ccccc1F |
| Number of orbitals | 356 |
| Number of virtual orbitals | 271 |
| Standard InChI | InChI=1S/C16H9Cl2FN2O/c17-12-6-5-10(8-13(12)18)7-11(9-20)16(22)21-15-4-2-1-3-14(15)19/h1-8H,(H,21,22)/b11-7+ |
| Total Energy | -1813.04329 |
| Entropy | 2.360423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1813.042345 |
| Standard InChI Key | InChIKey=SYZDJJFVISZMPF-YRNVUSSQSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1NC(=O)C(=C/[C]2[CH][CH][C](Cl)[C](Cl)[CH]2)/C#N |
| SMILES | N#C/C(=C\[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)/C(=O)N[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1813.112721 |
| Thermal correction to Energy | 0.248854 |
| Thermal correction to Enthalpy | 0.249798 |
| Thermal correction to Gibbs energy | 0.179422 |
