| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/C=C/2\CCCC3=C2[NH+]=C4N=CNN4[C@@H]3c5ccc(cc5)Br)Br |
| Molar mass | 496.99764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70867 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.399135 |
| InChI | InChI=1/C22H19Br2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H2,25,26,27)/b16-12+/t21-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -6201.120277 |
| Input SMILES | Brc1ccc(cc1)/C=C/1\CCCC2=C1[NH+]=C1N=CNN1[C@@H]2c1ccc(cc1)Br |
| Number of orbitals | 488 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C22H19Br2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H2,25,26,27)/b16-12+/t21-/m1/s1 |
| Total Energy | -6201.098014 |
| Entropy | 2.669965D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -6201.097069 |
| Standard InChI Key | InChIKey=TXLFCBWCWUMDOE-CZIOWHBQSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)\C=C2/CCCC3=C2N[C]4[N][CH]NN4[C@@H]3[C]5[CH][CH][C](Br)[CH][CH]5 |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)/C=C/1\CCCC2=C1N[C]1[N][CH][NH][N@]1[C@@H]2[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -6201.176674 |
| Thermal correction to Energy | 0.421398 |
| Thermal correction to Enthalpy | 0.422342 |
| Thermal correction to Gibbs energy | 0.342738 |
