| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)NC(=O)N2CCCN(CC2)[C@@H]3C=C(N=N3)c4ccncc4)Br |
| Molar mass | 440.09602 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29589 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.425785 |
| InChI | InChI=1/C20H21BrN6O/c21-16-4-1-2-5-17(16)23-20(28)27-11-3-10-26(12-13-27)19-14-18(24-25-19)15-6-8-22-9-7-15/h1-2,4-9,14,19H,3,10-13H2,(H,23,28)/t19-/m1/s1/f/h23H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -3740.560073 |
| Input SMILES | O=C(N1CCCN(CC1)[C@H]1N=NC(=C1)c1ccncc1)Nc1ccccc1Br |
| Number of orbitals | 477 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C20H21BrN6O/c21-16-4-1-2-5-17(16)23-20(28)27-11-3-10-26(12-13-27)19-14-18(24-25-19)15-6-8-22-9-7-15/h1-2,4-9,14,19H,3,10-13H2,(H,23,28)/t19-/m1/s1 |
| Total Energy | -3740.537598 |
| Entropy | 2.734261D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3740.536653 |
| Standard InChI Key | InChIKey=LVXXQGKAXJAFNH-LJQANCHMSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][CH][CH][C]1NC(=O)N2CCCN(CC2)[C@@H]3C=C(N=N3)[C]4[CH][CH][N][CH][CH]4 |
| SMILES | O=C(N1CCC[N@](CC1)[C@H]1N=NC(=C1)[C]1[CH][CH][N][CH][CH]1)N[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3740.618175 |
| Thermal correction to Energy | 0.44826 |
| Thermal correction to Enthalpy | 0.449204 |
| Thermal correction to Gibbs energy | 0.367682 |
