| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1OC(C)C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3OC)OC)CCOCCO)[O-] |
| Molar mass | 498.21279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19929 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.598949 |
| InChI | InChI=1/C27H32NO8/c1-16(2)36-21-9-6-18(14-17(21)3)25(30)23-24(20-8-7-19(33-4)15-22(20)34-5)28(27(32)26(23)31)10-12-35-13-11-29/h6-9,14-16,24,29H,10-13H2,1-5H3/t24-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1693.811419 |
| Input SMILES | OCCOCCN1C(=O)C(=C([C@@H]1c1ccc(cc1OC)OC)C(=O)c1ccc(c(c1)C)OC(C)C)[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H32NO8/c1-16(2)36-21-9-6-18(14-17(21)3)25(30)23-24(20-8-7-19(33-4)15-22(20)34-5)28(27(32)26(23)31)10-12-35-13-11-29/h6-9,14-16,24,29H,10-13H2,1-5H3/t24-/m0/s1 |
| Total Energy | -1693.776802 |
| Entropy | 3.560993D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1693.775858 |
| Standard InChI Key | InChIKey=UCXASESEHRRQHQ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)[C@H]2[C](C(=O)[C]3[CH][CH][C](OC(C)C)[C](C)[CH]3)C(=O)C(=O)N2CCOCCO |
| SMILES | OCCOCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([C]([CH]2)C)OC(C)C)[C@@H]1[C]1[CH][CH][C]([CH][C]1OC)OC)=O |
| Gibbs energy | -1693.882029 |
| Thermal correction to Energy | 0.633565 |
| Thermal correction to Enthalpy | 0.63451 |
| Thermal correction to Gibbs energy | 0.528339 |
