| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)COCC[NH3+])COCC[NH3+] |
| Molar mass | 469.19796 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.931 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.586292 |
| InChI | InChI=1/C22H32ClN3O6/c1-3-32-22(28)20-17(13-31-11-9-25)26-16(12-30-10-8-24)19(21(27)29-2)18(20)14-6-4-5-7-15(14)23/h4-7,18,26H,3,8-13H2,1-2,24-25H3/t18-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1922.666556 |
| Input SMILES | [NH3+]CCOCC1=C(C(=O)OC)[C@H](C(=C(N1)COCC[NH3+])C(=O)OCC)c1ccccc1Cl |
| Number of orbitals | 548 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H32ClN3O6/c1-3-32-22(28)20-17(13-31-11-9-25)26-16(12-30-10-8-24)19(21(27)29-2)18(20)14-6-4-5-7-15(14)23/h4-7,18,26H,3,8-13H2,1-2,24-25H3/t18-/m1/s1 |
| Total Energy | -1922.63459 |
| Entropy | 3.324300D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1922.633646 |
| Standard InChI Key | InChIKey=DYDVNHCYWHLKIS-GOSISDBHSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(COCC[NH3])NC(=C([C]([O])OC)[C@H]1[C]2[CH][CH][CH][CH][C]2Cl)COCC[NH3] |
| SMILES | [NH3]CCOCC1=C(C(=O)OCC)[C@@H](C(=C(N1)COCC[NH3])[C]([O])OC)[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -1922.73276 |
| Thermal correction to Energy | 0.618258 |
| Thermal correction to Enthalpy | 0.619203 |
| Thermal correction to Gibbs energy | 0.520088 |
