| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)COc2ccc(cc2Br)/C=C(\C#N)/c3ccc(cc3)C(=O)[O-] |
| Molar mass | 489.04499 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.09043 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.402804 |
| InChI | InChI=1/C25H18BrN2O4/c1-16-2-9-21(10-3-16)28-24(29)15-32-23-11-4-17(13-22(23)26)12-20(14-27)18-5-7-19(8-6-18)25(30)31/h2-13H,15H2,1H3,(H,28,29)/f/h28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -3935.082425 |
| Input SMILES | N#C/C(=C\c1ccc(c(c1)Br)OCC(=O)Nc1ccc(cc1)C)/c1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 531 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C25H18BrN2O4/c1-16-2-9-21(10-3-16)28-24(29)15-32-23-11-4-17(13-22(23)26)12-20(14-27)18-5-7-19(8-6-18)25(30)31/h2-13H,15H2,1H3,(H,28,29) |
| Total Energy | -3935.054921 |
| Entropy | 3.198692D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3935.053976 |
| Standard InChI Key | InChIKey=VGAGGNFXLNLQBD-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)CO[C]2[CH][CH][C]([CH][C]2Br)\C=C(/C#N)[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O |
| SMILES | N#C/C(=C\[C]1[CH][CH][C]([C]([CH]1)Br)OCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C)/[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -3935.149345 |
| Thermal correction to Energy | 0.430308 |
| Thermal correction to Enthalpy | 0.431252 |
| Thermal correction to Gibbs energy | 0.335883 |
