| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1C(=O)[O-])c2ccc(o2)/C=C(\C#N)/C(=O)Nc3ccc(cc3)Br |
| Molar mass | 449.01369 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.50104 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.33532 |
| InChI | InChI=1/C22H14BrN2O4/c1-13-18(3-2-4-19(13)22(27)28)20-10-9-17(29-20)11-14(12-24)21(26)25-16-7-5-15(23)6-8-16/h2-11H,1H3,(H,25,26)/f/h25H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -3819.19547 |
| Input SMILES | N#C/C(=C\c1ccc(o1)c1cccc(c1C)C(=O)[O-])/C(=O)Nc1ccc(cc1)Br |
| Number of orbitals | 478 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C22H14BrN2O4/c1-13-18(3-2-4-19(13)22(27)28)20-10-9-17(29-20)11-14(12-24)21(26)25-16-7-5-15(23)6-8-16/h2-11H,1H3,(H,25,26) |
| Total Energy | -3819.171411 |
| Entropy | 2.846956D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3819.170467 |
| Standard InChI Key | InChIKey=RGFRUWZWUJTRDR-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][CH][CH][C]1C2=C[CH][C](O2)C=C(C#N)C(=O)N[C]3[CH][CH][C](Br)[CH][CH]3)[C]([O])[O] |
| SMILES | N#C/C(=[CH][C]1[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([C]1C)[C]([O])[O])/C(=O)N[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3819.255349 |
| Thermal correction to Energy | 0.359379 |
| Thermal correction to Enthalpy | 0.360324 |
| Thermal correction to Gibbs energy | 0.275441 |
