| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=O)/C(=C/c2cc(c(c(c2)OCC)OCc3ccc(cc3)C(=O)[O-])CC=C)/NC1=O |
| Molar mass | 449.17126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.65696 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.496501 |
| InChI | InChI=1/C25H25N2O6/c1-4-7-19-12-17(13-20-23(28)27(5-2)25(31)26-20)14-21(32-6-3)22(19)33-15-16-8-10-18(11-9-16)24(29)30/h4,8-14H,1,5-7,15H2,2-3H3,(H,26,31)/b20-13-/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1518.899282 |
| Input SMILES | CCOc1cc(/C=C/2\NC(=O)N(C2=O)CC)cc(c1OCc1ccc(cc1)C(=O)[O-])CC=C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H25N2O6/c1-4-7-19-12-17(13-20-23(28)27(5-2)25(31)26-20)14-21(32-6-3)22(19)33-15-16-8-10-18(11-9-16)24(29)30/h4,8-14H,1,5-7,15H2,2-3H3,(H,26,31)/b20-13- |
| Total Energy | -1518.86916 |
| Entropy | 3.338588D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1518.868215 |
| Standard InChI Key | InChIKey=CYOCMSKNYIPXSN-MOSHPQCFSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](CC=C)[C]1OC[C]2[CH][CH][C]([CH][CH]2)[C](=O)=O)\C=C3/NC(=O)N(CC)C3=O |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1OC[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)CC=C)/C=C/1\NC(=O)N(C1=O)CC |
| Gibbs energy | -1518.967755 |
| Thermal correction to Energy | 0.526623 |
| Thermal correction to Enthalpy | 0.527568 |
| Thermal correction to Gibbs energy | 0.428029 |
