| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Br)N/N=C/c2ccc(cc2)C(=O)[O-] |
| Molar mass | 316.99256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02106 |
| Number of basis functions | 320 |
| Zero Point Vibrational Energy | 0.226638 |
| InChI | InChI=1/C14H10BrN2O2/c15-12-2-1-3-13(8-12)17-16-9-10-4-6-11(7-5-10)14(18)19/h1-9,17H |
| Number of occupied orbitals | 80 |
| Energy at 0K | -3364.272057 |
| Input SMILES | Brc1cccc(c1)N/N=C/c1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 320 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C14H10BrN2O2/c15-12-2-1-3-13(8-12)17-16-9-10-4-6-11(7-5-10)14(18)19/h1-9,17H |
| Total Energy | -3364.257047 |
| Entropy | 2.077511D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -3364.256103 |
| Standard InChI Key | InChIKey=PFDGLOZQFAONPB-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][CH][C]([CH]1)N\N=C\[C]2[CH][CH][C]([CH][CH]2)[C](=O)=O |
| SMILES | Br[C]1[CH][CH][CH][C]([CH]1)N/N=C/[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -3364.318044 |
| Thermal correction to Energy | 0.241647 |
| Thermal correction to Enthalpy | 0.242591 |
| Thermal correction to Gibbs energy | 0.180651 |
