| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C2=NN3[C@H](C2)c4cccc(c4O[C@@H]3c5ccc(c(c5)O)OC)OC)O |
| Molar mass | 432.16852 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72963 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.485313 |
| InChI | InChI=1/C25H24N2O5/c1-14-7-9-20(28)17(11-14)18-13-19-16-5-4-6-23(31-3)24(16)32-25(27(19)26-18)15-8-10-22(30-2)21(29)12-15/h4-12,19,25,28-29H,13H2,1-3H3/t19-,25-/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1443.348575 |
| Input SMILES | COc1cccc2c1O[C@H](c1ccc(c(c1)O)OC)N1[C@@H]2CC(=N1)c1cc(C)ccc1O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H24N2O5/c1-14-7-9-20(28)17(11-14)18-13-19-16-5-4-6-23(31-3)24(16)32-25(27(19)26-18)15-8-10-22(30-2)21(29)12-15/h4-12,19,25,28-29H,13H2,1-3H3/t19-,25-/m1/s1 |
| Total Energy | -1443.322431 |
| Entropy | 2.892940D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1443.321487 |
| Standard InChI Key | InChIKey=TXMIUOZIVKWGQE-KBMIEXCESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1O)[C@H]2O[C]3[C]([CH][CH][CH][C]3[C@H]4CC(=NN24)[C]5[CH][C](C)[CH][CH][C]5O)OC |
| SMILES | CO[C]1[CH][CH][CH][C]2[C]1O[C@H]([C]1[CH][CH][C]([C]([CH]1)O)OC)N1[C@@H]2CC(=N1)[C]1[CH][C]([CH][CH][C]1O)C |
| Gibbs energy | -1443.40774 |
| Thermal correction to Energy | 0.511457 |
| Thermal correction to Enthalpy | 0.512401 |
| Thermal correction to Gibbs energy | 0.426148 |
