| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N/N=C/[C@H](CO)O[C@@H](/C=N/Nc2ccccc2)n3cnc4c3ncnc4N |
| Molar mass | 445.19747 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33399 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.479414 |
| InChI | InChI=1/C22H23N9O2/c23-21-20-22(25-14-24-21)31(15-26-20)19(12-28-30-17-9-5-2-6-10-17)33-18(13-32)11-27-29-16-7-3-1-4-8-16/h1-12,14-15,18-19,29-30,32H,13H2,(H2,23,24,25)/b27-11+,28-12+/t18-,19+/m1/s1/f/h23H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1485.689709 |
| Input SMILES | OC[C@H](O[C@H](n1cnc2c1ncnc2N)/C=N/Nc1ccccc1)/C=N/Nc1ccccc1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H23N9O2/c23-21-20-22(25-14-24-21)31(15-26-20)19(12-28-30-17-9-5-2-6-10-17)33-18(13-32)11-27-29-16-7-3-1-4-8-16/h1-12,14-15,18-19,29-30,32H,13H2,(H2,23,24,25)/b27-11+,28-12+/t18-,19+/m1/s1 |
| Total Energy | -1485.66188 |
| Entropy | 3.171960D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1485.660936 |
| Standard InChI Key | InChIKey=MOHOPTVPOQVYSY-XPALRACTSA-N |
| Final Isomeric SMILES | N[C]1[N][CH][N][C]2[C]1N=CN2[C@@H](O[C@@H](CO)\C=N\N[C]3[CH][CH][CH][CH][CH]3)\C=N\N[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | OC[C@H](O[C@H](N1C=[N][C]2[C]1[N][CH][N][C]2N)/C=N/N[C]1[CH][CH][CH][CH][CH]1)/C=N/N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1485.755508 |
| Thermal correction to Energy | 0.507243 |
| Thermal correction to Enthalpy | 0.508187 |
| Thermal correction to Gibbs energy | 0.413616 |
