| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cnn1C)/C=N/NC(=O)CN2c3ccc(cc3C(=NCC2=O)c4ccccc4)Br |
| Molar mass | 492.09094 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27194 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.445796 |
| InChI | InChI=1/C23H21BrN6O2/c1-15-17(12-27-29(15)2)11-26-28-21(31)14-30-20-9-8-18(24)10-19(20)23(25-13-22(30)32)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,28,31)/b26-11+/f/h28H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -3929.027983 |
| Input SMILES | O=C(CN1C(=O)CN=C(c2c1ccc(c2)Br)c1ccccc1)N/N=C/c1cnn(c1C)C |
| Number of orbitals | 537 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H21BrN6O2/c1-15-17(12-27-29(15)2)11-26-28-21(31)14-30-20-9-8-18(24)10-19(20)23(25-13-22(30)32)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,28,31)/b26-11+ |
| Total Energy | -3929.000968 |
| Entropy | 3.051015D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3929.000024 |
| Standard InChI Key | InChIKey=LOUBJDNQQRBYHW-KBKYJPHKSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][N]N1C)/C=N/NC(=O)CN2[C]3[CH][CH][C](Br)[CH][C]3C(=NCC2=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(CN1C(=O)CN=C([C]2[C]1[CH][CH][C]([CH]2)Br)[C]1[CH][CH][CH][CH][CH]1)N/N=C/[C]1[CH][N][N]([C]1C)C |
| Gibbs energy | -3929.09099 |
| Thermal correction to Energy | 0.472811 |
| Thermal correction to Enthalpy | 0.473755 |
| Thermal correction to Gibbs energy | 0.382789 |
