| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c2c1C(=O)/C(=C/c3cc(c(cc3OC)OC)OC)/O2)C[NH+]4CCC(CC4)C)O |
| Molar mass | 454.22296 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24227 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.590275 |
| InChI | InChI=1/C26H32NO6/c1-15-6-8-27(9-7-15)14-18-19(28)10-16(2)24-25(29)23(33-26(18)24)12-17-11-21(31-4)22(32-5)13-20(17)30-3/h10-13,15,27-28H,6-9,14H2,1-5H3/b23-12- |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1506.02629 |
| Input SMILES | COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)c(C)cc(c2C[NH+]1CCC(CC1)C)O)OC |
| Number of orbitals | 559 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C26H32NO6/c1-15-6-8-27(9-7-15)14-18-19(28)10-16(2)24-25(29)23(33-26(18)24)12-17-11-21(31-4)22(32-5)13-20(17)30-3/h10-13,15,27-28H,6-9,14H2,1-5H3/b23-12- |
| Total Energy | -1505.995665 |
| Entropy | 3.183331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1505.994721 |
| Standard InChI Key | InChIKey=ZTJZMQJLQUVALV-FMCGGJTJSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]([CH][C]1OC)\C=C2/O[C]3[C](C[NH]4CC[C@@H](C)CC4)[C](O)[CH][C](C)[C]3C2=O |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1/C=C/1\O[C]2[C]([C]([CH][C]([C]2C[NH]2CC[C@H](CC2)C)O)C)C1=O)OC)OC |
| Gibbs energy | -1506.089632 |
| Thermal correction to Energy | 0.620899 |
| Thermal correction to Enthalpy | 0.621843 |
| Thermal correction to Gibbs energy | 0.526933 |
