| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(cc1Cl)C2=C3[C@@H](N(C(=O)[C@@H]3N=N2)CCO)c4ccc(c(c4)Cl)Cl)O |
| Molar mass | 451.02572 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9495 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.356682 |
| InChI | InChI=1/C20H16Cl3N3O3/c1-9-6-15(28)11(8-13(9)22)17-16-18(25-24-17)20(29)26(4-5-27)19(16)10-2-3-12(21)14(23)7-10/h2-3,6-8,18-19,27-28H,4-5H2,1H3/t18-,19+/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -2532.625341 |
| Input SMILES | OCCN1C(=O)[C@H]2C(=C(N=N2)c2cc(Cl)c(cc2O)C)[C@@H]1c1ccc(c(c1)Cl)Cl |
| Number of orbitals | 479 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H16Cl3N3O3/c1-9-6-15(28)11(8-13(9)22)17-16-18(25-24-17)20(29)26(4-5-27)19(16)10-2-3-12(21)14(23)7-10/h2-3,6-8,18-19,27-28H,4-5H2,1H3/t18-,19+/m1/s1 |
| Total Energy | -2532.600371 |
| Entropy | 2.832165D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2532.599426 |
| Standard InChI Key | InChIKey=UAKJVAZKCXLWDW-MOPGFXCFSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](O)[C]([CH][C]1Cl)C2=C3[C@@H](N=N2)C(=O)N(CCO)[C@H]3[C]4[CH][CH][C](Cl)[C](Cl)[CH]4 |
| SMILES | OCCN1C(=O)[C@H]2C(=C(N=N2)[C]2[CH][C]([C]([CH][C]2O)C)Cl)[C@@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2532.683867 |
| Thermal correction to Energy | 0.381653 |
| Thermal correction to Enthalpy | 0.382597 |
| Thermal correction to Gibbs energy | 0.298157 |
