| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C[C@H](N=N1)C(=O)N/N=C/c2cc(ccc2O)Br |
| Molar mass | 322.00654 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47004 |
| Number of basis functions | 322 |
| Zero Point Vibrational Energy | 0.239821 |
| InChI | InChI=1/C12H11BrN4O2/c1-7-4-10(16-15-7)12(19)17-14-6-8-5-9(13)2-3-11(8)18/h2-6,10,18H,1H3,(H,17,19)/b14-6+/t10-/m0/s1/f/h17H |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3397.910911 |
| Input SMILES | CC1=C[C@H](N=N1)C(=O)N/N=C/c1cc(Br)ccc1O |
| Number of orbitals | 322 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C12H11BrN4O2/c1-7-4-10(16-15-7)12(19)17-14-6-8-5-9(13)2-3-11(8)18/h2-6,10,18H,1H3,(H,17,19)/b14-6+/t10-/m0/s1 |
| Total Energy | -3397.894493 |
| Entropy | 2.178601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3397.893549 |
| Standard InChI Key | InChIKey=NQYIZVVISZUMKY-XPWNQWCVSA-N |
| Final Isomeric SMILES | CC1=C[C@H](N=N1)C(=O)N\N=C\[C]2[CH][C](Br)[CH][CH][C]2O |
| SMILES | CC1=C[C@H](N=N1)C(=O)N/N=C/[C]1[CH][C]([CH][CH][C]1O)Br |
| Gibbs energy | -3397.958504 |
| Thermal correction to Energy | 0.256238 |
| Thermal correction to Enthalpy | 0.257182 |
| Thermal correction to Gibbs energy | 0.192227 |
