| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(n2)c3coc4cc(ccc4c3=O)O[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O |
| Molar mass | 451.12672 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27058 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.455924 |
| InChI | InChI=1/C24H21NO8/c26-10-19-21(28)22(29)23(30)24(33-19)32-13-6-7-14-18(9-13)31-11-15(20(14)27)17-8-5-12-3-1-2-4-16(12)25-17/h1-9,11,19,21-24,26,28-30H,10H2/t19-,21+,22+,23-,24-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1573.949871 |
| Input SMILES | OC[C@@H]1O[C@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(n2)cccc3)[C@H]([C@@H]([C@@H]1O)O)O |
| Number of orbitals | 537 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H21NO8/c26-10-19-21(28)22(29)23(30)24(33-19)32-13-6-7-14-18(9-13)31-11-15(20(14)27)17-8-5-12-3-1-2-4-16(12)25-17/h1-9,11,19,21-24,26,28-30H,10H2/t19-,21+,22+,23-,24-/m0/s1 |
| Total Energy | -1573.924298 |
| Entropy | 2.835821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1573.923353 |
| Standard InChI Key | InChIKey=SOJCSFAYZGNMEP-QJRASEFVSA-N |
| Final Isomeric SMILES | OC[C@@H]1O[C@H](O[C]2[CH][CH][C]3[C]([CH]2)OC=C([C]4[N][C]5C=CC=C[C]5C=C4)C3=O)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | OC[C@@H]1O[C@H](O[C]2[CH][CH][C]3[C]([CH]2)OC=C(C3=O)[C]2[CH]=[CH][C]3[C]([N]2)[CH]=[CH][CH]=[CH]3)[C@H]([C@@H]([C@@H]1O)O)O |
| Gibbs energy | -1574.007903 |
| Thermal correction to Energy | 0.481498 |
| Thermal correction to Enthalpy | 0.482443 |
| Thermal correction to Gibbs energy | 0.397893 |
