| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc([nH]c1)/C=N/c2ccc(cc2)I |
| Molar mass | 295.97697 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 9.98813 |
| Number of basis functions | 168 |
| Zero Point Vibrational Energy | 0.190405 |
| InChI | InChI=1/C11H9IN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-8,13H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -7415.353525 |
| Input SMILES | Ic1ccc(cc1)/N=C/c1ccc[nH]1 |
| Number of orbitals | 168 |
| Number of virtual orbitals | 97 |
| Standard InChI | InChI=1S/C11H9IN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-8,13H |
| Total Energy | -7415.342601 |
| Entropy | 1.755123D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -7415.341657 |
| Standard InChI Key | InChIKey=YYRLGWJGACBZDS-UHFFFAOYSA-N |
| Final Isomeric SMILES | I[C]1[CH][CH][C]([CH][CH]1)N=C[C]2[CH][CH][CH]N2 |
| SMILES | I[C]1[CH][CH][C]([CH][CH]1)/N=C/[C]1[CH][CH][CH]N1 |
| Gibbs energy | -7415.393986 |
| Thermal correction to Energy | 0.201329 |
| Thermal correction to Enthalpy | 0.202273 |
| Thermal correction to Gibbs energy | 0.149944 |
