| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(c2Br)Oc3cc(ccn3)N |
| Molar mass | 314.00547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47902 |
| Number of basis functions | 322 |
| Zero Point Vibrational Energy | 0.244528 |
| InChI | InChI=1/C15H11BrN2O/c16-15-12-4-2-1-3-10(12)5-6-13(15)19-14-9-11(17)7-8-18-14/h1-9H,(H2,17,18)/f/h17H2 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -3327.848137 |
| Input SMILES | Nc1ccnc(c1)Oc1ccc2c(c1Br)cccc2 |
| Number of orbitals | 322 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C15H11BrN2O/c16-15-12-4-2-1-3-10(12)5-6-13(15)19-14-9-11(17)7-8-18-14/h1-9H,(H2,17,18) |
| Total Energy | -3327.83383 |
| Entropy | 1.989804D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3327.832886 |
| Standard InChI Key | InChIKey=KIXKNFSBTJNYCZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][N][C]([CH]1)O[C]2C=C[C]3C=CC=C[C]3[C]2Br |
| SMILES | N[C]1[CH][CH][N][C]([CH]1)O[C]1[CH]=[CH][C]2[C]([C]1Br)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -3327.892212 |
| Thermal correction to Energy | 0.258835 |
| Thermal correction to Enthalpy | 0.25978 |
| Thermal correction to Gibbs energy | 0.200453 |
