| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)[nH]c(n2)NC(=O)c3cc(cnc3)Br |
| Molar mass | 315.99597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66187 |
| Number of basis functions | 318 |
| Zero Point Vibrational Energy | 0.221142 |
| InChI | InChI=1/C13H9BrN4O/c14-9-5-8(6-15-7-9)12(19)18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,(H2,16,17,18,19)/f/h16,18H |
| Number of occupied orbitals | 79 |
| Energy at 0K | -3359.89608 |
| Input SMILES | Brc1cncc(c1)C(=O)Nc1nc2c([nH]1)cccc2 |
| Number of orbitals | 318 |
| Number of virtual orbitals | 239 |
| Standard InChI | InChI=1S/C13H9BrN4O/c14-9-5-8(6-15-7-9)12(19)18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,(H2,16,17,18,19) |
| Total Energy | -3359.882083 |
| Entropy | 1.983230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3359.881139 |
| Standard InChI Key | InChIKey=KHIASZYNAHQLBJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][N][CH][C]([CH]1)C(=O)NC2=N[C]3[CH][CH][CH][CH][C]3N2 |
| SMILES | Br[C]1[CH][N][CH][C]([CH]1)C(=O)N[C]1[NH][C]2[C]([N]=1)[CH][CH][CH][CH]2 |
| Gibbs energy | -3359.940269 |
| Thermal correction to Energy | 0.235138 |
| Thermal correction to Enthalpy | 0.236083 |
| Thermal correction to Gibbs energy | 0.176953 |
