| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)N/C(=C(/C(=C(\NCC[NH3+])/Cl)/Cl)\[N+](=O)[O-])/n2c3ccccc3nn2 |
| Molar mass | 478.11612 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97235 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.455159 |
| InChI | InChI=1/C20H22Cl2N7O3/c1-2-32-14-9-7-13(8-10-14)25-20(28-16-6-4-3-5-15(16)26-27-28)18(29(30)31)17(21)19(22)24-12-11-23/h3-10,24-25H,2,11-12H2,1,23H3/b19-17+,20-18? |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2293.95287 |
| Input SMILES | CCOc1ccc(cc1)N/C(=C(/C(=C(\NCC[NH3+])/Cl)/Cl)\[N+](=O)[O-])/n1nnc2c1cccc2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C20H22Cl2N7O3/c1-2-32-14-9-7-13(8-10-14)25-20(28-16-6-4-3-5-15(16)26-27-28)18(29(30)31)17(21)19(22)24-12-11-23/h3-10,24-25H,2,11-12H2,1,23H3/b19-17+,20-18? |
| Total Energy | -2293.924248 |
| Entropy | 3.144256D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2293.923304 |
| Standard InChI Key | InChIKey=RQXGNTUXAZUDRS-KWNZBJHBSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N[C]([C](N([O])[O])\C(Cl)=C(Cl)/NCC[NH3])N2N=N[C]3[CH][CH][CH][CH][C]23 |
| SMILES | [NH3]CCN/C(=C(\[C]([C]([NH][C]1[CH][CH][C]([CH][CH]1)OCC)N1N=N[C]2[C]1[CH][CH][CH][CH]2)[N]([O])[O])/Cl)/Cl |
| Gibbs energy | -2294.01705 |
| Thermal correction to Energy | 0.48378 |
| Thermal correction to Enthalpy | 0.484725 |
| Thermal correction to Gibbs energy | 0.390979 |
