| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1c2nc([nH]n2)N)Cl)Cl |
| Molar mass | 227.99695 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24882 |
| Number of basis functions | 230 |
| Zero Point Vibrational Energy | 0.148339 |
| InChI | InChI=1/C8H6Cl2N4/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)/f/h14H,11H2 |
| Number of occupied orbitals | 58 |
| Energy at 0K | -1443.045025 |
| Input SMILES | Clc1ccc(cc1Cl)c1n[nH]c(n1)N |
| Number of orbitals | 230 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C8H6Cl2N4/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14) |
| Total Energy | -1443.033973 |
| Entropy | 1.705148D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1443.033028 |
| Standard InChI Key | InChIKey=KNQIWEIFYNWGJN-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[N][C]([N]N1)[C]2[CH][CH][C](Cl)[C](Cl)[CH]2 |
| SMILES | N[C]1[NH][N][C]([N]1)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -1443.083867 |
| Thermal correction to Energy | 0.159392 |
| Thermal correction to Enthalpy | 0.160336 |
| Thermal correction to Gibbs energy | 0.109498 |
