| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(c(c1)C)/N=N\c2cc(c(cc2Cl)S(=O)(=O)NCCS(=O)(=O)[O-])Cl |
| Molar mass | 521.04869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.01424 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.449892 |
| InChI | InChI=1/C19H23Cl2N4O5S2/c1-4-25(5-2)14-6-7-17(13(3)10-14)23-24-18-11-16(21)19(12-15(18)20)32(29,30)22-8-9-31(26,27)28/h6-7,10-12,22H,4-5,8-9H2,1-3H3 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -3038.383033 |
| Input SMILES | CCN(c1ccc(c(c1)C)/N=N\c1cc(Cl)c(cc1Cl)S(=O)(=O)NCCS(=O)(=O)[O-])CC |
| Number of orbitals | 542 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C19H23Cl2N4O5S2/c1-4-25(5-2)14-6-7-17(13(3)10-14)23-24-18-11-16(21)19(12-15(18)20)32(29,30)22-8-9-31(26,27)28/h6-7,10-12,22H,4-5,8-9H2,1-3H3 |
| Total Energy | -3038.351971 |
| Entropy | 3.385142D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3038.351027 |
| Standard InChI Key | InChIKey=DCGQKFYPIZKBHD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C](N=N[C]2[CH][C](Cl)[C]([CH][C]2Cl)[S](=O)(=O)NCC[S]([O])([O])[O])[C](C)[CH]1 |
| SMILES | CCN([C]1[CH][CH][C]([C]([CH]1)C)/N=N/[C]1[CH][C]([C]([CH][C]1Cl)S(=O)(=O)NCC[S]([O])([O])[O])Cl)CC |
| Gibbs energy | -3038.451955 |
| Thermal correction to Energy | 0.480953 |
| Thermal correction to Enthalpy | 0.481897 |
| Thermal correction to Gibbs energy | 0.38097 |
