| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1I)c2nc([nH]n2)N)N |
| Molar mass | 300.97837 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 10.63113 |
| Number of basis functions | 166 |
| Zero Point Vibrational Energy | 0.177287 |
| InChI | InChI=1/C8H8IN5/c9-4-1-2-6(10)5(3-4)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14)/f/h14H,11H2 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -7464.263954 |
| Input SMILES | Ic1ccc(c(c1)c1n[nH]c(n1)N)N |
| Number of orbitals | 166 |
| Number of virtual orbitals | 94 |
| Standard InChI | InChI=1S/C8H8IN5/c9-4-1-2-6(10)5(3-4)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14) |
| Total Energy | -7464.252676 |
| Entropy | 1.724769D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -7464.251732 |
| Standard InChI Key | InChIKey=JMSOVVDBLRYGDZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C](I)[CH][C]1[C]2[N]N[C](N)[N]2 |
| SMILES | I[C]1[CH][CH][C]([C]([CH]1)[C]1[N]N[C]([N]1)N)N |
| Gibbs energy | -7464.303156 |
| Thermal correction to Energy | 0.188565 |
| Thermal correction to Enthalpy | 0.189509 |
| Thermal correction to Gibbs energy | 0.138085 |
