| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)C)c3[nH]c4cnn(c4n3)Cc5cccnc5 |
| Molar mass | 369.17019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6948 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.403639 |
| InChI | InChI=1/C21H19N7/c1-14-19(15(2)28(26-14)17-8-4-3-5-9-17)20-24-18-12-23-27(21(18)25-20)13-16-7-6-10-22-11-16/h3-12H,13H2,1-2H3,(H,24,25)/f/h24H |
| Number of occupied orbitals | 97 |
| Energy at 0K | -1186.986443 |
| Input SMILES | Cc1nn(c(c1c1nc2c([nH]1)cnn2Cc1cccnc1)C)c1ccccc1 |
| Number of orbitals | 458 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C21H19N7/c1-14-19(15(2)28(26-14)17-8-4-3-5-9-17)20-24-18-12-23-27(21(18)25-20)13-16-7-6-10-22-11-16/h3-12H,13H2,1-2H3,(H,24,25) |
| Total Energy | -1186.964756 |
| Entropy | 2.616435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1186.963812 |
| Standard InChI Key | InChIKey=DPMVSYAHWJTLJK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](C)[C]1[C]3[N][C]4[C]([CH][N]N4C[C]5[CH][CH][CH][N][CH]5)N3 |
| SMILES | C[C]1[N][N@]([C]([C]1[C]1[N][C]2[C]([CH][N][N]2C[C]2[CH][CH][CH][N][CH]2)N1)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1187.041821 |
| Thermal correction to Energy | 0.425326 |
| Thermal correction to Enthalpy | 0.426271 |
| Thermal correction to Gibbs energy | 0.348261 |
