| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=O)/C(=C\c2ccc(c(c2)Br)OCc3ccc(cc3)C(=O)[O-])/C#N |
| Molar mass | 489.04499 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.0224 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.403262 |
| InChI | InChI=1/C25H18BrN2O4/c1-16-4-2-3-5-22(16)28-24(29)20(14-27)12-18-8-11-23(21(26)13-18)32-15-17-6-9-19(10-7-17)25(30)31/h2-13H,15H2,1H3,(H,28,29)/f/h28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -3935.065015 |
| Input SMILES | N#C/C(=C/c1ccc(c(c1)Br)OCc1ccc(cc1)C(=O)[O-])/C(=O)Nc1ccccc1C |
| Number of orbitals | 531 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C25H18BrN2O4/c1-16-4-2-3-5-22(16)28-24(29)20(14-27)12-18-8-11-23(21(26)13-18)32-15-17-6-9-19(10-7-17)25(30)31/h2-13H,15H2,1H3,(H,28,29) |
| Total Energy | -3935.037866 |
| Entropy | 3.167198D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3935.036922 |
| Standard InChI Key | InChIKey=ZNLNVNJTFZMNKX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1NC(=O)C(=C[C]2[CH][CH][C](OC[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O)[C](Br)[CH]2)C#N |
| SMILES | N#C/C(=[CH][C]1[CH][CH][C]([C]([CH]1)Br)OC[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)/C(=O)N[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -3935.131352 |
| Thermal correction to Energy | 0.430411 |
| Thermal correction to Enthalpy | 0.431355 |
| Thermal correction to Gibbs energy | 0.336926 |
