| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=NC1=N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]2O1)CO)O)O |
| Molar mass | 200.07971 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.15469 |
| Number of basis functions | 234 |
| Zero Point Vibrational Energy | 0.229065 |
| InChI | InChI=1/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5+,6-,7-/m0/s1 |
| Number of occupied orbitals | 53 |
| Energy at 0K | -717.957478 |
| Input SMILES | OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@H]1OC(=N2)N=C)O |
| Number of orbitals | 234 |
| Number of virtual orbitals | 181 |
| Standard InChI | InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5+,6-,7-/m0/s1 |
| Total Energy | -717.945517 |
| Entropy | 1.718229D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -717.944572 |
| Standard InChI Key | InChIKey=YJMIXNAZGREWGZ-ZYNSJIGGSA-N |
| Final Isomeric SMILES | OC[C@H]1[C@@H](O)[C@@H](O)[C@@H]2N=C(O[C@@H]12)N=C |
| SMILES | OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@H]1OC(=N2)N=C)O |
| Gibbs energy | -717.995801 |
| Thermal correction to Energy | 0.241026 |
| Thermal correction to Enthalpy | 0.24197 |
| Thermal correction to Gibbs energy | 0.190742 |
