| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(ccc2c1N[C@@H]([C@@H]3[C@@H]2C=CC3)c4ccc(cc4)Br)[N+](=O)[O-] |
| Molar mass | 384.04734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44337 |
| Number of basis functions | 409 |
| Zero Point Vibrational Energy | 0.349073 |
| InChI | InChI=1/C19H17BrN2O2/c1-11-17(22(23)24)10-9-16-14-3-2-4-15(14)19(21-18(11)16)12-5-7-13(20)8-6-12/h2-3,5-10,14-15,19,21H,4H2,1H3/t14-,15-,19+/m0/s1 |
| Number of occupied orbitals | 98 |
| Energy at 0K | -3557.420577 |
| Input SMILES | Brc1ccc(cc1)[C@H]1Nc2c([C@@H]3[C@@H]1CC=C3)ccc(c2C)[N+](=O)[O-] |
| Number of orbitals | 409 |
| Number of virtual orbitals | 311 |
| Standard InChI | InChI=1S/C19H17BrN2O2/c1-11-17(22(23)24)10-9-16-14-3-2-4-15(14)19(21-18(11)16)12-5-7-13(20)8-6-12/h2-3,5-10,14-15,19,21H,4H2,1H3/t14-,15-,19+/m0/s1 |
| Total Energy | -3557.401757 |
| Entropy | 2.328794D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3557.400812 |
| Standard InChI Key | InChIKey=JYTIELWQRQUVOI-YZVOILCLSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][CH][C]2[C]1N[C@H]([C]3[CH][CH][C](Br)[CH][CH]3)[C@H]4CC=C[C@H]24)N([O])[O] |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)[C@H]1N[C]2[C]([CH][CH][C]([C]2C)[N]([O])[O])[C@@H]2[C@@H]1CC=C2 |
| Gibbs energy | -3557.470245 |
| Thermal correction to Energy | 0.367893 |
| Thermal correction to Enthalpy | 0.368837 |
| Thermal correction to Gibbs energy | 0.299404 |
