| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(c(c3)OC)OCC)CCOCCO)[O-] |
| Molar mass | 498.21279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25834 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.599137 |
| InChI | InChI=1/C27H32NO8/c1-5-35-20-9-8-19(15-17(20)3)25(30)23-24(18-7-10-21(36-6-2)22(16-18)33-4)28(27(32)26(23)31)11-13-34-14-12-29/h7-10,15-16,24,29H,5-6,11-14H2,1-4H3/t24-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1693.812526 |
| Input SMILES | OCCOCCN1[C@@H](c2ccc(c(c2)OC)OCC)C(=C(C1=O)[O-])C(=O)c1ccc(c(c1)C)OCC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H32NO8/c1-5-35-20-9-8-19(15-17(20)3)25(30)23-24(18-7-10-21(36-6-2)22(16-18)33-4)28(27(32)26(23)31)11-13-34-14-12-29/h7-10,15-16,24,29H,5-6,11-14H2,1-4H3/t24-/m0/s1 |
| Total Energy | -1693.77779 |
| Entropy | 3.581922D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1693.776845 |
| Standard InChI Key | InChIKey=XRULNGAICSUHRZ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@H]([C]3[CH][CH][C](OCC)[C]([CH]3)OC)N(CCOCCO)C(=O)C2=O |
| SMILES | OCCOCCN1[C@@H]([C]2[CH][CH][C]([C]([CH]2)OC)OCC)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([C]([CH]1)C)OCC |
| Gibbs energy | -1693.88364 |
| Thermal correction to Energy | 0.633873 |
| Thermal correction to Enthalpy | 0.634817 |
| Thermal correction to Gibbs energy | 0.528023 |
