| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c2c1C(=O)Oc3c(c(c4c(c3O2)[C@H](OC4=O)O)O)C)CC[NH3+])OC |
| Molar mass | 402.11889 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05889 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.417922 |
| InChI | InChI=1/C20H20NO8/c1-7-6-10(26-3)9(4-5-21)16-11(7)18(23)28-15-8(2)14(22)12-13(17(15)27-16)20(25)29-19(12)24/h6,20,22,25H,4-5H2,1-3,21H3/t20-/m0/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1421.745042 |
| Input SMILES | [NH3+]CCc1c(OC)cc(c2c1Oc1c(OC2=O)c(C)c(c2c1[C@@H](O)OC2=O)O)C |
| Number of orbitals | 475 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C20H20NO8/c1-7-6-10(26-3)9(4-5-21)16-11(7)18(23)28-15-8(2)14(22)12-13(17(15)27-16)20(25)29-19(12)24/h6,20,22,25H,4-5H2,1-3,21H3/t20-/m0/s1 |
| Total Energy | -1421.720168 |
| Entropy | 2.668959D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1421.719224 |
| Standard InChI Key | InChIKey=JJKXIZAKTOLXEI-FQEVSTJZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](C)[C]2[C](O[C]3[C](OC2=O)[C](C)[C](O)[C]4[C]3[C@@H](O)OC4=O)[C]1CC[NH3] |
| SMILES | [NH3]CC[C]1[C]([CH][C]([C]2[C]1O[C]1[C]([C]([C]([C]3[C]1[C@@H](O)OC3=O)O)C)OC2=O)C)OC |
| Gibbs energy | -1421.798799 |
| Thermal correction to Energy | 0.442796 |
| Thermal correction to Enthalpy | 0.44374 |
| Thermal correction to Gibbs energy | 0.364165 |
