| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=NN=C[C@H]2/C=N/NC(=O)CN3c4ccccc4N[C@@H]3c5c(non5)N |
| Molar mass | 429.16617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15385 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.425488 |
| InChI | InChI=1/C21H19N9O2/c22-20-19(28-32-29-20)21-25-15-8-4-5-9-16(15)30(21)12-17(31)26-23-10-14-11-24-27-18(14)13-6-2-1-3-7-13/h1-11,14,21,25H,12H2,(H2,22,29)(H,26,31)/b23-10+/t14-,21+/m1/s1/f/h26H,22H2 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1445.443371 |
| Input SMILES | O=C(CN1c2ccccc2N[C@@H]1c1nonc1N)N/N=C/[C@@H]1C=NN=C1c1ccccc1 |
| Number of orbitals | 518 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C21H19N9O2/c22-20-19(28-32-29-20)21-25-15-8-4-5-9-16(15)30(21)12-17(31)26-23-10-14-11-24-27-18(14)13-6-2-1-3-7-13/h1-11,14,21,25H,12H2,(H2,22,29)(H,26,31)/b23-10+/t14-,21+/m1/s1 |
| Total Energy | -1445.418598 |
| Entropy | 2.897401D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1445.417653 |
| Standard InChI Key | InChIKey=YELURKZLHRIZEO-JNFCIXQESA-N |
| Final Isomeric SMILES | N[C]1[N]ON=C1[C@H]2N[C]3[CH][CH][CH][CH][C]3N2CC(=O)N\N=C\[C@@H]4C=NN=C4[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(CN1[C@H](N[C]2[C]1[CH][CH][CH][CH]2)C1=NO[N][C]1N)N/N=C/[C@@H]1C=NN=C1[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1445.504039 |
| Thermal correction to Energy | 0.450261 |
| Thermal correction to Enthalpy | 0.451206 |
| Thermal correction to Gibbs energy | 0.364821 |
