| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C(=C(C(=O)N2CCCOC)[O-])C(=O)c3ccc(c(c3)C)OCC(C)C |
| Molar mass | 496.23353 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15167 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.622523 |
| InChI | InChI=1/C28H34NO7/c1-6-35-23-15-19(8-10-21(23)30)25-24(27(32)28(33)29(25)12-7-13-34-5)26(31)20-9-11-22(18(4)14-20)36-16-17(2)3/h8-11,14-15,17,25,30H,6-7,12-13,16H2,1-5H3/t25-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1657.984346 |
| Input SMILES | COCCCN1[C@H](c2ccc(c(c2)OCC)O)C(=C(C1=O)[O-])C(=O)c1ccc(c(c1)C)OCC(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C28H34NO7/c1-6-35-23-15-19(8-10-21(23)30)25-24(27(32)28(33)29(25)12-7-13-34-5)26(31)20-9-11-22(18(4)14-20)36-16-17(2)3/h8-11,14-15,17,25,30H,6-7,12-13,16H2,1-5H3/t25-/m1/s1 |
| Total Energy | -1657.948809 |
| Entropy | 3.694416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1657.947865 |
| Standard InChI Key | InChIKey=VDRYXTWVSVCVRO-RUZDIDTESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2[C](C(=O)[C]3[CH][CH][C](OCC(C)C)[C](C)[CH]3)C(=O)C(=O)N2CCCOC |
| SMILES | COCCCN1[C@H]([C]2[CH][CH][C]([C]([CH]2)OCC)O)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([C]([CH]1)C)OCC(C)C |
| Gibbs energy | -1658.058014 |
| Thermal correction to Energy | 0.65806 |
| Thermal correction to Enthalpy | 0.659004 |
| Thermal correction to Gibbs energy | 0.548855 |
