| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)[NH3+])O |
| Molar mass | 498.17641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.05207 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.561304 |
| InChI | InChI=1/C26H32NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,19-21,24-25,29,32-34H,7-9H2,1-2,27H3/t10-,15-,16+,17+,19+,20-,21-,24-,25-,26+/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1728.359635 |
| Input SMILES | O[C@H]1[C@H]([NH3+])C[C@@H](O[C@@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H32NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,19-21,24-25,29,32-34H,7-9H2,1-2,27H3/t10-,15-,16+,17+,19+,20-,21-,24-,25-,26+/m1/s1 |
| Total Energy | -1728.329507 |
| Entropy | 3.109374D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1728.328563 |
| Standard InChI Key | InChIKey=VEFZKZFNSASAQI-XLAPYXEESA-N |
| Final Isomeric SMILES | C[C@H]1O[C@H](C[C@@H]([NH3])[C@@H]1O)O[C@H]2C[C@@](O)(CC3=C2[C@@H](O)[C@@H]4[C@H]([C@@H]3O)C(=O)c5ccccc5C4=O)C(C)=O |
| SMILES | O[C@H]1[C@H]([NH3])C[C@@H](O[C@@H]1C)O[C@H]1C[C@@](O)(CC2=C1[C@@H](O)[C@@H]1[C@H]([C@@H]2O)C(=O)c2c(C1=O)cccc2)C(=O)C |
| Gibbs energy | -1728.421269 |
| Thermal correction to Energy | 0.591433 |
| Thermal correction to Enthalpy | 0.592377 |
| Thermal correction to Gibbs energy | 0.499671 |
