| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOC(=O)c1cc(ccc1Cl)N/C=C/2\C(=NN(C2=O)c3c(cc(cc3Cl)Cl)Cl)C |
| Molar mass | 513.01805 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19085 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.405629 |
| InChI | InChI=1/C22H19Cl4N3O3/c1-3-4-7-32-22(31)15-10-14(5-6-17(15)24)27-11-16-12(2)28-29(21(16)30)20-18(25)8-13(23)9-19(20)26/h5-6,8-11,27H,3-4,7H2,1-2H3/b16-11+ |
| Number of occupied orbitals | 132 |
| Energy at 0K | -3069.610979 |
| Input SMILES | CCCCOC(=O)c1cc(N/C=C/2\C(=NN(C2=O)c2c(Cl)cc(cc2Cl)Cl)C)ccc1Cl |
| Number of orbitals | 534 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C22H19Cl4N3O3/c1-3-4-7-32-22(31)15-10-14(5-6-17(15)24)27-11-16-12(2)28-29(21(16)30)20-18(25)8-13(23)9-19(20)26/h5-6,8-11,27H,3-4,7H2,1-2H3/b16-11+ |
| Total Energy | -3069.581206 |
| Entropy | 3.326681D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3069.580262 |
| Standard InChI Key | InChIKey=RHRWJIACOUZYBZ-LFIBNONCSA-N |
| Final Isomeric SMILES | CCCCOC(=O)[C]1[CH][C]([CH][CH][C]1Cl)N\C=C2/C(=NN([C]3[C](Cl)[CH][C](Cl)[CH][C]3Cl)C2=O)C |
| SMILES | CCCCOC(=O)[C]1[CH][C]([CH][CH][C]1Cl)N/C=C/1\C(=NN(C1=O)[C]1[C]([CH][C]([CH][C]1Cl)Cl)Cl)C |
| Gibbs energy | -3069.679447 |
| Thermal correction to Energy | 0.435402 |
| Thermal correction to Enthalpy | 0.436346 |
| Thermal correction to Gibbs energy | 0.33716 |
