| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@@H](Cn2c3c(nc2N/N=C(\C)/c4ccc(cc4)O)n(c(=O)n(c3=O)C)C)O |
| Molar mass | 492.21212 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67957 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.556089 |
| InChI | InChI=1/C25H32N6O5/c1-15-7-5-6-8-20(15)36-14-19(33)13-31-21-22(29(3)25(35)30(4)23(21)34)26-24(31)28-27-16(2)17-9-11-18(32)12-10-17/h5-12,19,21-22,24,26,28,32-33H,13-14H2,1-4H3/b27-16+/t19-,21+,22+,24+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1663.475647 |
| Input SMILES | O[C@H](Cn1c(N/N=C(/c2ccc(cc2)O)\C)nc2c1c(=O)n(c(=O)n2C)C)COc1ccccc1C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C25H32N6O5/c1-15-7-5-6-8-20(15)36-14-19(33)13-31-21-22(29(3)25(35)30(4)23(21)34)26-24(31)28-27-16(2)17-9-11-18(32)12-10-17/h5-12,19,21-22,24,26,28,32-33H,13-14H2,1-4H3/b27-16+/t19-,21+,22+,24+/m1/s1 |
| Total Energy | -1663.442948 |
| Entropy | 3.497669D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1663.442004 |
| Standard InChI Key | InChIKey=BQDHYBNRHWZOGG-BXWOFNDGSA-N |
| Final Isomeric SMILES | CN1[C@@H]2N[C@@H](N\N=C(C)\c3ccc(O)cc3)N(C[C@@H](O)COc4ccccc4C)[C@@H]2C(=O)N(C)C1=O |
| SMILES | O[C@H](CN1[C@H](N/N=C(/c2ccc(cc2)O)\C)N[C@@H]2[C@H]1C(=O)N(C(=O)N2C)C)COc1ccccc1C |
| Gibbs energy | -1663.546287 |
| Thermal correction to Energy | 0.588787 |
| Thermal correction to Enthalpy | 0.589731 |
| Thermal correction to Gibbs energy | 0.485449 |
