| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/[C@@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc4c(c3)OCCO4 |
| Molar mass | 450.15528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.33833 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.488185 |
| InChI | InChI=1/C25H24NO7/c27-11-13-31-12-10-26-19(8-6-17-4-2-1-3-5-17)22(24(29)25(26)30)23(28)18-7-9-20-21(16-18)33-15-14-32-20/h1-9,16,19,27H,10-15H2/b8-6+/t19-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1538.667925 |
| Input SMILES | OCCOCCN1[C@H](/C=C/c2ccccc2)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H24NO7/c27-11-13-31-12-10-26-19(8-6-17-4-2-1-3-5-17)22(24(29)25(26)30)23(28)18-7-9-20-21(16-18)33-15-14-32-20/h1-9,16,19,27H,10-15H2/b8-6+/t19-/m1/s1 |
| Total Energy | -1538.639857 |
| Entropy | 3.154620D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1538.638913 |
| Standard InChI Key | InChIKey=ZGKREMCTDJUWDZ-ZLQZBKBYSA-N |
| Final Isomeric SMILES | OCCOCCN1[C@H](\C=C\[C]2[CH][CH][CH][CH][CH]2)[C](C(=O)[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)C1=O |
| SMILES | OCCOCCN1[C@H](/C=C/[C]2[CH][CH][CH][CH][CH]2)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1538.732968 |
| Thermal correction to Energy | 0.516253 |
| Thermal correction to Enthalpy | 0.517198 |
| Thermal correction to Gibbs energy | 0.423142 |
