| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@]1([C@H]2C=CC(=CN2[C@@H]([C@@H]1c3cccc(c3)Cl)C(=O)N)C(=O)N)C#N |
| Molar mass | 414.10948 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69236 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.400347 |
| InChI | InChI=1/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-7-6-12(17(23)26)9-25(14)16(18(24)27)15(20)11-4-3-5-13(21)8-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m1/s1/f/h23-24H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1744.76122 |
| Input SMILES | CCOC(=O)[C@]1(C#N)[C@H]2C=CC(=CN2[C@@H]([C@@H]1c1cccc(c1)Cl)C(=O)N)C(=O)N |
| Number of orbitals | 477 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-7-6-12(17(23)26)9-25(14)16(18(24)27)15(20)11-4-3-5-13(21)8-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m1/s1 |
| Total Energy | -1744.735632 |
| Entropy | 2.848164D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1744.734688 |
| Standard InChI Key | InChIKey=FYRLJUJGNGSBEC-NARAOEGZSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@]1(C#N)[C@H]2C=CC(=CN2[C@@H]([C@@H]1[C]3[CH][CH][CH][C](Cl)[CH]3)C(N)=O)C(N)=O |
| SMILES | CCOC(=O)[C@]1(C#N)[C@H]2C=CC(=CN2[C@@H]([C@@H]1[C]1[CH][CH][CH][C]([CH]1)Cl)C(=O)N)C(=O)N |
| Gibbs energy | -1744.819606 |
| Thermal correction to Energy | 0.425936 |
| Thermal correction to Enthalpy | 0.42688 |
| Thermal correction to Gibbs energy | 0.341962 |
