| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCOc1ccc(cc1OC)[C@H]2C(=C(C(=O)N2)[O-])C(=O)c3cccc(c3)OCC=C |
| Molar mass | 450.19166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05425 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.531938 |
| InChI | InChI=1/C26H28NO6/c1-5-12-32-19-8-6-7-18(14-19)24(28)22-23(27-26(30)25(22)29)17-9-10-20(21(15-17)31-4)33-13-11-16(2)3/h5-10,14-16,23H,1,11-13H2,2-4H3,(H,27,30)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1503.947277 |
| Input SMILES | C=CCOc1cccc(c1)C(=O)C1=C([O-])C(=O)N[C@H]1c1ccc(c(c1)OC)OCCC(C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H28NO6/c1-5-12-32-19-8-6-7-18(14-19)24(28)22-23(27-26(30)25(22)29)17-9-10-20(21(15-17)31-4)33-13-11-16(2)3/h5-10,14-16,23H,1,11-13H2,2-4H3,(H,27,30)/t23-/m0/s1 |
| Total Energy | -1503.916368 |
| Entropy | 3.351065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1503.915423 |
| Standard InChI Key | InChIKey=GDSHODSXTUHWCJ-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCCC(C)C)[C@@H]2NC(=O)C(=O)[C]2C(=O)[C]3[CH][CH][CH][C]([CH]3)OCC=C |
| SMILES | C=CCO[C]1[CH][CH][CH][C]([CH]1)[C]([C]1[C](=O)C(=O)N[C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OCCC(C)C)=O |
| Gibbs energy | -1504.015335 |
| Thermal correction to Energy | 0.562847 |
| Thermal correction to Enthalpy | 0.563792 |
| Thermal correction to Gibbs energy | 0.46388 |
