| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)/C=N/Nc2ccc(cc2)I)C(=O)[O-] |
| Molar mass | 364.97463 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 10.01153 |
| Number of basis functions | 215 |
| Zero Point Vibrational Energy | 0.22906 |
| InChI | InChI=1/C14H10IN2O2/c15-11-5-7-12(8-6-11)17-16-9-10-3-1-2-4-13(10)14(18)19/h1-9,17H/b16-9+ |
| Number of occupied orbitals | 89 |
| Energy at 0K | -7677.778901 |
| Input SMILES | Ic1ccc(cc1)N/N=C/c1ccccc1C(=O)[O-] |
| Number of orbitals | 215 |
| Number of virtual orbitals | 126 |
| Standard InChI | InChI=1S/C14H10IN2O2/c15-11-5-7-12(8-6-11)17-16-9-10-3-1-2-4-13(10)14(18)19/h1-9,17H/b16-9+ |
| Total Energy | -7677.76385 |
| Entropy | 2.091498D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -7677.762906 |
| Standard InChI Key | InChIKey=SNVSNHJEDUTJMA-CXUHLZMHSA-N |
| Final Isomeric SMILES | [O][C]([O])[C]1[CH][CH][CH][CH][C]1/C=N/N[C]2[CH][CH][C](I)[CH][CH]2 |
| SMILES | I[C]1[CH][CH][C]([CH][CH]1)N/N=C/[C]1[CH][CH][CH][CH][C]1[C]([O])[O] |
| Gibbs energy | -7677.825264 |
| Thermal correction to Energy | 0.244111 |
| Thermal correction to Enthalpy | 0.245055 |
| Thermal correction to Gibbs energy | 0.182697 |
