| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(CCS(=O)(=O)C1)NC(=O)c2cc(c(n2C)Cl)Cl |
| Molar mass | 324.01022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.76529 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.270612 |
| InChI | InChI=1/C11H14Cl2N2O3S/c1-11(3-4-19(17,18)6-11)14-10(16)8-5-7(12)9(13)15(8)2/h5H,3-4,6H2,1-2H3,(H,14,16)/t11-/m1/s1/f/h14H |
| Number of occupied orbitals | 84 |
| Energy at 0K | -2074.315336 |
| Input SMILES | Clc1c(Cl)cc(n1C)C(=O)N[C@]1(C)CCS(=O)(=O)C1 |
| Number of orbitals | 325 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C11H14Cl2N2O3S/c1-11(3-4-19(17,18)6-11)14-10(16)8-5-7(12)9(13)15(8)2/h5H,3-4,6H2,1-2H3,(H,14,16)/t11-/m1/s1 |
| Total Energy | -2074.297322 |
| Entropy | 2.272983D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2074.296378 |
| Standard InChI Key | InChIKey=BFHDSXMONMEKEQ-LLVKDONJSA-N |
| Final Isomeric SMILES | CN1[C](Cl)[C](Cl)[CH][C]1C(=O)N[C@]2(C)CC[S](=O)(=O)C2 |
| SMILES | O=C([C]1[CH][C]([C]([N]1C)Cl)Cl)N[C@]1(C)CCS(=O)(=O)C1 |
| Gibbs energy | -2074.364147 |
| Thermal correction to Energy | 0.288626 |
| Thermal correction to Enthalpy | 0.28957 |
| Thermal correction to Gibbs energy | 0.221802 |
