| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCC(=O)Nc1cccc(c1)CNC(=O)NNc2ccc(nn2)n3cccn3 |
| Molar mass | 396.16584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35929 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.418521 |
| InChI | InChI=1/C18H20N8O3/c1-29-12-17(27)21-14-5-2-4-13(10-14)11-19-18(28)25-23-15-6-7-16(24-22-15)26-9-3-8-20-26/h2-10H,11-12H2,1H3,(H,21,27)(H,22,23)(H2,19,25,28)/f/h19,21,23,25H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1352.966274 |
| Input SMILES | COCC(=O)Nc1cccc(c1)CNC(=O)NNc1ccc(nn1)n1cccn1 |
| Number of orbitals | 475 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C18H20N8O3/c1-29-12-17(27)21-14-5-2-4-13(10-14)11-19-18(28)25-23-15-6-7-16(24-22-15)26-9-3-8-20-26/h2-10H,11-12H2,1H3,(H,21,27)(H,22,23)(H2,19,25,28) |
| Total Energy | -1352.941358 |
| Entropy | 2.964515D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1352.940414 |
| Standard InChI Key | InChIKey=QHBWKUNGJUZYMG-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCC(=O)N[C]1[CH][CH][CH][C]([CH]1)CNC(=O)NN[C]2[N][N][C](C=C2)N3[N][CH]C=C3 |
| SMILES | COCC(=O)N[C]1[CH][CH][CH][C]([CH]1)CNC(=O)NN[C]1[CH]=[CH][C]([N][N]1)[N]1[N][CH][CH]=C1 |
| Gibbs energy | -1353.028801 |
| Thermal correction to Energy | 0.443436 |
| Thermal correction to Enthalpy | 0.44438 |
| Thermal correction to Gibbs energy | 0.355994 |
