| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N/N=C/2\c3nc(c(/c(=N\c4ccccc4)/n3NC2=[NH2+])C#N)N |
| Molar mass | 370.15287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.54185 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.365318 |
| InChI | InChI=1/C19H16N9/c20-11-14-16(21)24-19-15(26-25-13-9-5-2-6-10-13)17(22)27-28(19)18(14)23-12-7-3-1-4-8-12/h1-10,25,27H,21-22H2 |
| Number of occupied orbitals | 96 |
| Energy at 0K | -1218.222957 |
| Input SMILES | N#Cc1c(N)nc2n(/c/1=N/c1ccccc1)NC(=[NH2+])/C/2=N/Nc1ccccc1 |
| Number of orbitals | 452 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C19H16N9/c20-11-14-16(21)24-19-15(26-25-13-9-5-2-6-10-13)17(22)27-28(19)18(14)23-12-7-3-1-4-8-12/h1-10,25,27H,21-22H2 |
| Total Energy | -1218.200953 |
| Entropy | 2.601912D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1218.200009 |
| Standard InChI Key | InChIKey=VQZNUYPPZZSTSV-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[N][C]2[C]([N]N[C]3[CH][CH][CH][CH][CH]3)[C](N)NN2C(=N[C]4[CH][CH][CH][CH][CH]4)[C]1C#N |
| SMILES | N#C[C]1[C]([NH2])[N][C]2N(/C/1=N/[C]1[CH][CH][CH][CH][CH]1)[NH][C]([C]2[N][NH][C]1[CH][CH][CH][CH][CH]1)[NH2] |
| Gibbs energy | -1218.277585 |
| Thermal correction to Energy | 0.387321 |
| Thermal correction to Enthalpy | 0.388265 |
| Thermal correction to Gibbs energy | 0.310689 |
