| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)OC)CCN4CCOCC4)[O-])OCC=C |
| Molar mass | 491.21821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17344 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.591041 |
| InChI | InChI=1/C28H31N2O6/c1-4-15-36-22-9-10-23(19(2)18-22)26(31)24-25(20-5-7-21(34-3)8-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h4-10,18,25H,1,11-17H2,2-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1635.812854 |
| Input SMILES | C=CCOc1ccc(c(c1)C)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)OC)CCN1CCOCC1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C28H31N2O6/c1-4-15-36-22-9-10-23(19(2)18-22)26(31)24-25(20-5-7-21(34-3)8-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h4-10,18,25H,1,11-17H2,2-3H3/t25-/m1/s1 |
| Total Energy | -1635.780269 |
| Entropy | 3.520409D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1635.779325 |
| Standard InChI Key | InChIKey=FHQVZDLSTJQPHG-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)[C]3[CH][CH][C]([CH][C]3C)OCC=C)C(=O)C(=O)N2CCN4CCOCC4 |
| SMILES | C=CCO[C]1[CH][CH][C]([C]([CH]1)C)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)OC)CCN1CCOCC1)=O |
| Gibbs energy | -1635.884286 |
| Thermal correction to Energy | 0.623626 |
| Thermal correction to Enthalpy | 0.62457 |
| Thermal correction to Gibbs energy | 0.519608 |
