| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC1=NN(C(=O)[C@H]1C/C(=C/c2ccc(cc2)F)/C(=O)[O-])c3ccc(cc3)Br |
| Molar mass | 457.05631 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47603 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.395914 |
| InChI | InChI=1/C22H19BrFN2O3/c1-2-3-20-19(21(27)26(25-20)18-10-6-16(23)7-11-18)13-15(22(28)29)12-14-4-8-17(24)9-5-14/h4-12,19H,2-3,13H2,1H3/b15-12-/t19-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -3846.618769 |
| Input SMILES | CCCC1=NN(C(=O)[C@H]1C/C(=C/c1ccc(cc1)F)/C(=O)[O-])c1ccc(cc1)Br |
| Number of orbitals | 488 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C22H19BrFN2O3/c1-2-3-20-19(21(27)26(25-20)18-10-6-16(23)7-11-18)13-15(22(28)29)12-14-4-8-17(24)9-5-14/h4-12,19H,2-3,13H2,1H3/b15-12-/t19-/m0/s1 |
| Total Energy | -3846.593637 |
| Entropy | 2.894684D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3846.592693 |
| Standard InChI Key | InChIKey=KJDKNRSCBYJKNZ-RYBIEJRYSA-N |
| Final Isomeric SMILES | CCCC1=NN([C]2[CH][CH][C](Br)[CH][CH]2)C(=O)[C@H]1C\C(=C\[C]3[CH][CH][C](F)[CH][CH]3)[C]([O])[O] |
| SMILES | CCCC1=NN(C(=O)[C@H]1C/C(=C/[C]1[CH][CH][C]([CH][CH]1)F)/[C]([O])[O])[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3846.678998 |
| Thermal correction to Energy | 0.421046 |
| Thermal correction to Enthalpy | 0.42199 |
| Thermal correction to Gibbs energy | 0.335685 |
