| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1nc(no1)c2cccc3c2cccc3)Br |
| Molar mass | 316.02112 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98214 |
| Number of basis functions | 326 |
| Zero Point Vibrational Energy | 0.269091 |
| InChI | InChI=1/C15H13BrN2O/c1-2-13(16)15-17-14(18-19-15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3/t13-/m1/s1 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -3328.959532 |
| Input SMILES | CC[C@H](c1onc(n1)c1cccc2c1cccc2)Br |
| Number of orbitals | 326 |
| Number of virtual orbitals | 246 |
| Standard InChI | InChI=1S/C15H13BrN2O/c1-2-13(16)15-17-14(18-19-15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3/t13-/m1/s1 |
| Total Energy | -3328.944355 |
| Entropy | 2.101627D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3328.943411 |
| Standard InChI Key | InChIKey=SLMMKPSCAWMPMW-CYBMUJFWSA-N |
| Final Isomeric SMILES | CC[C@@H](Br)C1=N[C]([N]O1)[C]2[CH]C=C[C]3C=C[CH][CH][C]23 |
| SMILES | CC[C@H](C1=[N][C]([N]O1)[C]1[CH][CH]=[CH][C]2[C]1[CH][CH][CH]=[CH]2)Br |
| Gibbs energy | -3329.006071 |
| Thermal correction to Energy | 0.284267 |
| Thermal correction to Enthalpy | 0.285211 |
| Thermal correction to Gibbs energy | 0.222552 |
