| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(c(c3)OCC)OCC)CCC[NH+](C)C)[O-] |
| Molar mass | 496.25734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26324 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.653013 |
| InChI | InChI=1/C28H36N2O6/c1-6-34-21-13-10-19(11-14-21)26(31)24-25(30(28(33)27(24)32)17-9-16-29(4)5)20-12-15-22(35-7-2)23(18-20)36-8-3/h10-15,18,25,29H,6-9,16-17H2,1-5H3/t25-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1638.606595 |
| Input SMILES | CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC)CCC[NH+](C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C28H36N2O6/c1-6-34-21-13-10-19(11-14-21)26(31)24-25(30(28(33)27(24)32)17-9-16-29(4)5)20-12-15-22(35-7-2)23(18-20)36-8-3/h10-15,18,25,29H,6-9,16-17H2,1-5H3/t25-/m1/s1 |
| Total Energy | -1638.57177 |
| Entropy | 3.607748D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1638.570826 |
| Standard InChI Key | InChIKey=YNOOAEKXTSAWHE-RUZDIDTESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@@H]([C]3[CH][CH][C](OCC)[C]([CH]3)OCC)N(CCC[NH](C)C)[C]([O])C2=O |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)[C]([N]([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)OCC)CCC[NH](C)C)[O])=O |
| Gibbs energy | -1638.678391 |
| Thermal correction to Energy | 0.687839 |
| Thermal correction to Enthalpy | 0.688783 |
| Thermal correction to Gibbs energy | 0.581217 |
