| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCC=C)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc(cc3)OCC=C |
| Molar mass | 492.20223 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03983 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.573319 |
| InChI | InChI=1/C28H30NO7/c1-4-16-35-21-11-8-19(9-12-21)26(31)24-25(29(14-7-15-30)28(33)27(24)32)20-10-13-22(36-17-5-2)23(18-20)34-6-3/h4-5,8-13,18,25,30H,1-2,6-7,14-17H2,3H3/t25-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1655.634014 |
| Input SMILES | C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC=C)CCCO |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H30NO7/c1-4-16-35-21-11-8-19(9-12-21)26(31)24-25(29(14-7-15-30)28(33)27(24)32)20-10-13-22(36-17-5-2)23(18-20)34-6-3/h4-5,8-13,18,25,30H,1-2,6-7,14-17H2,3H3/t25-/m1/s1 |
| Total Energy | -1655.599542 |
| Entropy | 3.666141D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.598598 |
| Standard InChI Key | InChIKey=OWQUVZNDBCQDRI-RUZDIDTESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC=C)[C@@H]2[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)OCC=C)C(=O)C(=O)N2CCCO |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)OCC=C)CCCO)=O |
| Gibbs energy | -1655.707904 |
| Thermal correction to Energy | 0.60779 |
| Thermal correction to Enthalpy | 0.608735 |
| Thermal correction to Gibbs energy | 0.499428 |
