| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(sc1NC(=O)COC(=O)/C=C/c2ccc(cc2Cl)Cl)C(=O)OCC)C |
| Molar mass | 513.04158 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19929 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.435238 |
| InChI | InChI=1/C22H21Cl2NO7S/c1-4-30-21(28)18-12(3)19(22(29)31-5-2)33-20(18)25-16(26)11-32-17(27)9-7-13-6-8-14(23)10-15(13)24/h6-10H,4-5,11H2,1-3H3,(H,25,26)/b9-7+/f/h25H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2739.913517 |
| Input SMILES | CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(cc2Cl)Cl)sc(c1C)C(=O)OCC |
| Number of orbitals | 549 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H21Cl2NO7S/c1-4-30-21(28)18-12(3)19(22(29)31-5-2)33-20(18)25-16(26)11-32-17(27)9-7-13-6-8-14(23)10-15(13)24/h6-10H,4-5,11H2,1-3H3,(H,25,26)/b9-7+ |
| Total Energy | -2739.881156 |
| Entropy | 3.549421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2739.880212 |
| Standard InChI Key | InChIKey=OEYLAFLNYYDXSW-VQHVLOKHSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)COC(=O)\C=C\[C]2[CH][CH][C](Cl)[CH][C]2Cl)SC(=C1C)C(=O)OCC |
| SMILES | CCOC(=O)[C]1[C](SC(=[C]1C)C(=O)OCC)NC(=O)COC(=O)/C=C/[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2739.986038 |
| Thermal correction to Energy | 0.467599 |
| Thermal correction to Enthalpy | 0.468543 |
| Thermal correction to Gibbs energy | 0.362717 |
