| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=O)/C(=C/c2cc(ccc2OCc3ccc(cc3)F)Br)/C#N |
| Molar mass | 494.06413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.0839 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.427902 |
| InChI | InChI=1/C25H20BrFN2O3/c1-2-31-23-10-8-22(9-11-23)29-25(30)19(15-28)13-18-14-20(26)5-12-24(18)32-16-17-3-6-21(27)7-4-17/h3-14H,2,16H2,1H3,(H,29,30)/b19-13+/f/h29H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -3960.726516 |
| Input SMILES | CCOc1ccc(cc1)NC(=O)/C(=C/c1cc(Br)ccc1OCc1ccc(cc1)F)/C#N |
| Number of orbitals | 535 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C25H20BrFN2O3/c1-2-31-23-10-8-22(9-11-23)29-25(30)19(15-28)13-18-14-20(26)5-12-24(18)32-16-17-3-6-21(27)7-4-17/h3-14H,2,16H2,1H3,(H,29,30)/b19-13+ |
| Total Energy | -3960.698661 |
| Entropy | 3.230287D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3960.697717 |
| Standard InChI Key | InChIKey=WJVCGJRATJYIIS-CPNJWEJPSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)\C(=C\[C]2[CH][C](Br)[CH][CH][C]2OC[C]3[CH][CH][C](F)[CH][CH]3)C#N |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)/C(=C/[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][C]([CH][CH]1)F)Br)/C#N |
| Gibbs energy | -3960.794028 |
| Thermal correction to Energy | 0.455756 |
| Thermal correction to Enthalpy | 0.456701 |
| Thermal correction to Gibbs energy | 0.36039 |
