| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=NN(N(N2)c3ccccc3)c4ccccc4 |
| Molar mass | 300.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56637 |
| Number of basis functions | 377 |
| Zero Point Vibrational Energy | 0.336394 |
| InChI | InChI=1/C19H16N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H,(H,20,21)/f/h20H |
| Number of occupied orbitals | 79 |
| Energy at 0K | -946.178134 |
| Input SMILES | c1ccc(cc1)C1=NN(N(N1)c1ccccc1)c1ccccc1 |
| Number of orbitals | 377 |
| Number of virtual orbitals | 298 |
| Standard InChI | InChI=1S/C19H16N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H,(H,20,21) |
| Total Energy | -946.161803 |
| Entropy | 2.173134D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -946.160858 |
| Standard InChI Key | InChIKey=QOIRFXTZHVPXLR-UHFFFAOYSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)N2NC(=NN2[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | [CH]1[CH][CH][C]([CH][CH]1)C1=NN([N@](N1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -946.22565 |
| Thermal correction to Energy | 0.352726 |
| Thermal correction to Enthalpy | 0.35367 |
| Thermal correction to Gibbs energy | 0.288879 |
