| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1Br)CNC(=O)c2ccnc(c2)F)F |
| Molar mass | 325.98663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30569 |
| Number of basis functions | 318 |
| Zero Point Vibrational Energy | 0.215154 |
| InChI | InChI=1/C13H9BrF2N2O/c14-10-1-2-11(15)9(5-10)7-18-13(19)8-3-4-17-12(16)6-8/h1-6H,7H2,(H,18,19)/f/h18H |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3449.858212 |
| Input SMILES | Brc1ccc(c(c1)CNC(=O)c1ccnc(c1)F)F |
| Number of orbitals | 318 |
| Number of virtual orbitals | 237 |
| Standard InChI | InChI=1S/C13H9BrF2N2O/c14-10-1-2-11(15)9(5-10)7-18-13(19)8-3-4-17-12(16)6-8/h1-6H,7H2,(H,18,19) |
| Total Energy | -3449.842875 |
| Entropy | 2.143787D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3449.841931 |
| Standard InChI Key | InChIKey=BTGHOMALMUHUDQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][C]([CH][CH][N]1)C(=O)NC[C]2[CH][C](Br)[CH][CH][C]2F |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)CNC(=O)[C]1[CH][CH][N][C]([CH]1)F)F |
| Gibbs energy | -3449.905848 |
| Thermal correction to Energy | 0.230491 |
| Thermal correction to Enthalpy | 0.231435 |
| Thermal correction to Gibbs energy | 0.167518 |
