| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccnc(c1)Oc2ccc(cc2)I |
| Molar mass | 296.96099 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 11.40502 |
| Number of basis functions | 166 |
| Zero Point Vibrational Energy | 0.177908 |
| InChI | InChI=1/C11H8INO/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h1-8H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -7435.11305 |
| Input SMILES | Ic1ccc(cc1)Oc1ccccn1 |
| Number of orbitals | 166 |
| Number of virtual orbitals | 95 |
| Standard InChI | InChI=1S/C11H8INO/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h1-8H |
| Total Energy | -7435.102598 |
| Entropy | 1.723964D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -7435.101654 |
| Standard InChI Key | InChIKey=DAADYVOZSKIQTG-UHFFFAOYSA-N |
| Final Isomeric SMILES | I[C]1[CH][CH][C]([CH][CH]1)O[C]2[CH][CH][CH][CH][N]2 |
| SMILES | I[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -7435.153054 |
| Thermal correction to Energy | 0.188361 |
| Thermal correction to Enthalpy | 0.189305 |
| Thermal correction to Gibbs energy | 0.137904 |
