| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N(c1cc(c(c(c1)Cl)OC(=O)C)Cl)S(=O)(=O)c2cccc(c2)[N+](=O)[O-] |
| Molar mass | 445.97423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84256 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.293125 |
| InChI | InChI=1/C16H12Cl2N2O7S/c1-9(21)19(12-7-14(17)16(15(18)8-12)27-10(2)22)28(25,26)13-5-3-4-11(6-13)20(23)24/h3-8H,1-2H3 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2561.810708 |
| Input SMILES | CC(=O)Oc1c(Cl)cc(cc1Cl)N(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(=O)C |
| Number of orbitals | 456 |
| Number of virtual orbitals | 342 |
| Standard InChI | InChI=1S/C16H12Cl2N2O7S/c1-9(21)19(12-7-14(17)16(15(18)8-12)27-10(2)22)28(25,26)13-5-3-4-11(6-13)20(23)24/h3-8H,1-2H3 |
| Total Energy | -2561.785689 |
| Entropy | 2.893812D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2561.784745 |
| Standard InChI Key | InChIKey=HRQWFZWSOXSGPM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(=O)O[C]1[C](Cl)[CH][C]([CH][C]1Cl)N(C(C)=O)[S](=O)(=O)[C]2[CH][CH][CH][C]([CH]2)N([O])[O] |
| SMILES | CC(=O)O[C]1[C]([CH][C]([CH][C]1Cl)N(S(=O)(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C(=O)C)Cl |
| Gibbs energy | -2561.871024 |
| Thermal correction to Energy | 0.318144 |
| Thermal correction to Enthalpy | 0.319088 |
| Thermal correction to Gibbs energy | 0.232809 |
