| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)C(=O)Cn1/c(=C/C(=O)OCC)/s/c(=C\c2ccc(c(c2)OCC)OC)/c1=O |
| Molar mass | 462.18246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.51357 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.548135 |
| InChI | InChI=1/C23H30N2O6S/c1-6-24(7-2)20(26)15-25-21(14-22(27)31-9-4)32-19(23(25)28)13-16-10-11-17(29-5)18(12-16)30-8-3/h10-14H,6-9,15H2,1-5H3/b19-13-,21-14- |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1843.483117 |
| Input SMILES | CCOC(=O)/C=c/1\s/c(=C\c2ccc(c(c2)OCC)OC)/c(=O)n1CC(=O)N(CC)CC |
| Number of orbitals | 544 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H30N2O6S/c1-6-24(7-2)20(26)15-25-21(14-22(27)31-9-4)32-19(23(25)28)13-16-10-11-17(29-5)18(12-16)30-8-3/h10-14H,6-9,15H2,1-5H3/b19-13-,21-14- |
| Total Energy | -1843.450663 |
| Entropy | 3.466611D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1843.449719 |
| Standard InChI Key | InChIKey=REOBPZJKOYSRNK-XKIZZEDSSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC)/C=C2\S\C(=C/C(=O)OCC)N(CC(=O)N(CC)CC)C2=O |
| SMILES | CCOC(=O)/C=c/1\s/c(=C\[C]2[CH][CH][C]([C]([CH]2)OCC)OC)/c(=O)n1CC(=O)N(CC)CC |
| Gibbs energy | -1843.553076 |
| Thermal correction to Energy | 0.580589 |
| Thermal correction to Enthalpy | 0.581533 |
| Thermal correction to Gibbs energy | 0.478176 |
