| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2=[NH+][C@@H]([NH+]=c2c1)/C(=C\c3cc(c(c(c3)Br)OCC#C)OC)/C#N |
| Molar mass | 439.05315 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.1908 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.380317 |
| InChI | InChI=1/C21H18BrN3O3/c1-4-7-28-20-16(22)9-13(10-19(20)27-3)8-14(12-23)21-24-17-6-5-15(26-2)11-18(17)25-21/h1,5-6,8-11,21,24-25H,7H2,2-3H3/t21-/m0/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -3762.435871 |
| Input SMILES | C#CCOc1c(Br)cc(cc1OC)/C=C(\[C@@H]1[NH+]=c2c(=[NH+]1)ccc(c2)OC)/C#N |
| Number of orbitals | 471 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C21H18BrN3O3/c1-4-7-28-20-16(22)9-13(10-19(20)27-3)8-14(12-23)21-24-17-6-5-15(26-2)11-18(17)25-21/h1,5-6,8-11,21,24-25H,7H2,2-3H3/t21-/m0/s1 |
| Total Energy | -3762.410611 |
| Entropy | 2.874660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3762.409667 |
| Standard InChI Key | InChIKey=OKDCCVKUFRIPKE-NRFANRHFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2N[C@H](N[C]2C=C1)C(=C[C]3[CH][C](Br)[C](OCC#C)[C]([CH]3)OC)C#N |
| SMILES | C#CCO[C]1[C]([CH][C]([CH][C]1OC)[CH]=C(\[C@@H]1[NH][C]2[CH][C]([O]C)C=[CH][C]2[NH]1)/C#N)Br |
| Gibbs energy | -3762.495375 |
| Thermal correction to Energy | 0.405577 |
| Thermal correction to Enthalpy | 0.406521 |
| Thermal correction to Gibbs energy | 0.320813 |
