| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCO/C(=C\1/[C@H](C(=C(N=C1COCc2nnc(o2)C)C)C(=O)OC)c3cccc(c3Cl)Cl)/[O-] |
| Molar mass | 494.08857 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.52989 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.451106 |
| InChI | InChI=1/C22H22Cl2N3O6/c1-5-32-22(29)19-15(9-31-10-16-27-26-12(3)33-16)25-11(2)17(21(28)30-4)18(19)13-7-6-8-14(23)20(13)24/h6-8,18H,5,9-10H2,1-4H3/t18-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2376.942678 |
| Input SMILES | CCO/C(=C/1\C(=NC(=C([C@@H]1c1cccc(c1Cl)Cl)C(=O)OC)C)COCc1nnc(o1)C)/[O-] |
| Number of orbitals | 547 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H22Cl2N3O6/c1-5-32-22(29)19-15(9-31-10-16-27-26-12(3)33-16)25-11(2)17(21(28)30-4)18(19)13-7-6-8-14(23)20(13)24/h6-8,18H,5,9-10H2,1-4H3/t18-/m0/s1 |
| Total Energy | -2376.911628 |
| Entropy | 3.342613D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2376.910684 |
| Standard InChI Key | InChIKey=ZNSNYIJWCFABAN-SFHVURJKSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](COCc2oc(C)nn2)[N][C](C)[C]([C@@H]1[C]3[CH][CH][CH][C](Cl)[C]3Cl)C(=O)OC |
| SMILES | CCO[C]([C]1[C]([N][C]([C]([C](=O)OC)[C@@H]1[C]1[CH][CH][CH][C]([C]1Cl)Cl)C)COCc1nnc(o1)C)=O |
| Gibbs energy | -2377.010344 |
| Thermal correction to Energy | 0.482157 |
| Thermal correction to Enthalpy | 0.483101 |
| Thermal correction to Gibbs energy | 0.383441 |
