| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N1[C@@H](OC(=N1)c2ccncc2)c3ccccc3OCc4ccc(cc4)Br |
| Molar mass | 451.05315 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69671 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.389433 |
| InChI | InChI=1/C22H18BrN3O3/c1-15(27)26-22(29-21(25-26)17-10-12-24-13-11-17)19-4-2-3-5-20(19)28-14-16-6-8-18(23)9-7-16/h2-13,22H,14H2,1H3/t22-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -3801.003322 |
| Input SMILES | Brc1ccc(cc1)COc1ccccc1[C@@H]1OC(=NN1C(=O)C)c1ccncc1 |
| Number of orbitals | 486 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C22H18BrN3O3/c1-15(27)26-22(29-21(25-26)17-10-12-24-13-11-17)19-4-2-3-5-20(19)28-14-16-6-8-18(23)9-7-16/h2-13,22H,14H2,1H3/t22-/m0/s1 |
| Total Energy | -3800.979639 |
| Entropy | 2.811068D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3800.978695 |
| Standard InChI Key | InChIKey=AOPJQDLNBFFCLS-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC(=O)N1N=C(O[C@H]1[C]2[CH][CH][CH][CH][C]2OC[C]3[CH][CH][C](Br)[CH][CH]3)[C]4[CH][CH][N][CH][CH]4 |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)CO[C]1[CH][CH][CH][CH][C]1[C@@H]1OC(=NN1C(=O)C)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -3801.062507 |
| Thermal correction to Energy | 0.413116 |
| Thermal correction to Enthalpy | 0.414061 |
| Thermal correction to Gibbs energy | 0.330249 |
