| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCC)I)/C=C(\C#N)/[C@H]2[NH+]=c3ccc(cc3=[NH+]2)OC |
| Molar mass | 491.06652 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 4.02562 |
| Number of basis functions | 320 |
| Zero Point Vibrational Energy | 0.430828 |
| InChI | InChI=1/C21H22IN3O3/c1-4-27-19-10-13(9-16(22)20(19)28-5-2)8-14(12-23)21-24-17-7-6-15(26-3)11-18(17)25-21/h6-11,21,24-25H,4-5H2,1-3H3/t21-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -8076.112295 |
| Input SMILES | CCOc1c(I)cc(cc1OCC)/C=C(/[C@@H]1[NH+]=c2c(=[NH+]1)ccc(c2)OC)\C#N |
| Number of orbitals | 320 |
| Number of virtual orbitals | 198 |
| Standard InChI | InChI=1S/C21H22IN3O3/c1-4-27-19-10-13(9-16(22)20(19)28-5-2)8-14(12-23)21-24-17-7-6-15(26-3)11-18(17)25-21/h6-11,21,24-25H,4-5H2,1-3H3/t21-/m0/s1 |
| Total Energy | -8076.086203 |
| Entropy | 2.956230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -8076.085258 |
| Standard InChI Key | InChIKey=QGPUEXIPYLPJFR-NRFANRHFSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](I)[C]1OCC)[CH][C](C#N)[C@@H]2N[C]3[CH][C](OC)C=C[C]3N2 |
| SMILES | CCO[C]1[CH][C]([CH][C]([C@@H]2N[C]3[CH][C](C=C[C]3[NH]2)OC)C#N)[CH][C]([C]1OCC)I |
| Gibbs energy | -8076.173398 |
| Thermal correction to Energy | 0.45692 |
| Thermal correction to Enthalpy | 0.457864 |
| Thermal correction to Gibbs energy | 0.369724 |
