| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(=O)[nH]c(nn1)NNc2c(n[nH+]c(n2)N/N=C/c3ccccc3OC)C |
| Molar mass | 383.16925 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.50976 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.399704 |
| InChI | InChI=1/C16H19N10O2/c1-9-13(22-26-16-19-14(27)10(2)21-25-16)18-15(24-20-9)23-17-8-11-6-4-5-7-12(11)28-3/h4-8H,1-3H3,(H3,18,22,23,24)(H2,19,25,26,27)/b17-8+/f/h19,22-24,26H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1310.470636 |
| Input SMILES | COc1ccccc1/C=N/Nc1[nH+]nc(c(n1)NNc1nnc(c(=O)[nH]1)C)C |
| Number of orbitals | 458 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C16H19N10O2/c1-9-13(22-26-16-19-14(27)10(2)21-25-16)18-15(24-20-9)23-17-8-11-6-4-5-7-12(11)28-3/h4-8H,1-3H3,(H3,18,22,23,24)(H2,19,25,26,27)/b17-8+ |
| Total Energy | -1310.446503 |
| Entropy | 2.786450D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1310.445559 |
| Standard InChI Key | InChIKey=QOVUCSVBMALKDI-CAOOACKPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1\C=N\N[C]2[N][C](NNC3=NN=C(C)C(=O)N3)C(=NN2)C |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1/C=N/[NH][C]1[N][C](C(=NN1)C)NNc1nnc(c(=O)[nH]1)C |
| Gibbs energy | -1310.528637 |
| Thermal correction to Energy | 0.423837 |
| Thermal correction to Enthalpy | 0.424781 |
| Thermal correction to Gibbs energy | 0.341703 |
