| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(n2)/C=N/Nc3nc4c(ncnc4n3[C@@H]5[C@H]([C@H]([C@@H](O5)CO)O)O)N |
| Molar mass | 436.16075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.54241 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.438509 |
| InChI | InChI=1/C20H20N8O4/c21-17-14-18(23-9-22-17)28(19-16(31)15(30)13(8-29)32-19)20(26-14)27-24-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-7,9,13,15-16,19,29-31H,8H2,(H,26,27)(H2,21,22,23)/b24-7+/t13-,15-,16-,19-/m0/s1/f/h27H,21H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1503.56725 |
| Input SMILES | OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(N/N=C/c2ccc3c(n2)cccc3)nc2c1ncnc2N |
| Number of orbitals | 520 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C20H20N8O4/c21-17-14-18(23-9-22-17)28(19-16(31)15(30)13(8-29)32-19)20(26-14)27-24-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-7,9,13,15-16,19,29-31H,8H2,(H,26,27)(H2,21,22,23)/b24-7+/t13-,15-,16-,19-/m0/s1 |
| Total Energy | -1503.541525 |
| Entropy | 2.897602D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1503.540581 |
| Standard InChI Key | InChIKey=AAMFNUBZOVLAEY-RLQACNGASA-N |
| Final Isomeric SMILES | N[C]1[N][CH][N][C]2[C]1N=C(N\N=C\[C]3[N][C]4C=CC=C[C]4C=C3)N2[C@H]5O[C@@H](CO)[C@H](O)[C@@H]5O |
| 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]2[C]([N]1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1503.626973 |
| Thermal correction to Energy | 0.464234 |
| Thermal correction to Enthalpy | 0.465178 |
| Thermal correction to Gibbs energy | 0.378786 |
