| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)/C=N/Nc2nc3c(ncnc3n2[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O)N |
| Molar mass | 445.17098 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35766 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.4717 |
| InChI | InChI=1/C19H23N7O6/c1-30-10-4-3-9(5-11(10)31-2)6-23-25-19-24-13-16(20)21-8-22-17(13)26(19)18-15(29)14(28)12(7-27)32-18/h3-6,8,12,14-15,18,27-29H,7H2,1-2H3,(H,24,25)(H2,20,21,22)/b23-6+/t12-,14-,15-,18-/m0/s1/f/h25H,20H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1562.646593 |
| Input SMILES | OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(N/N=C/c2ccc(c(c2)OC)OC)nc2c1ncnc2N |
| Number of orbitals | 526 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C19H23N7O6/c1-30-10-4-3-9(5-11(10)31-2)6-23-25-19-24-13-16(20)21-8-22-17(13)26(19)18-15(29)14(28)12(7-27)32-18/h3-6,8,12,14-15,18,27-29H,7H2,1-2H3,(H,24,25)(H2,20,21,22)/b23-6+/t12-,14-,15-,18-/m0/s1 |
| Total Energy | -1562.61814 |
| Entropy | 3.095589D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1562.617196 |
| Standard InChI Key | InChIKey=VXUKDVBPBWVORY-HJAHUAQVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)/C=N/NC2=N[C]3[C](N)[N][CH][N][C]3N2[C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O |
| SMILES | OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)N1C(=N[C]2[C]1[N][CH][N][C]2N)N/N=C/[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -1562.709491 |
| Thermal correction to Energy | 0.500153 |
| Thermal correction to Enthalpy | 0.501097 |
| Thermal correction to Gibbs energy | 0.408801 |
