| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CN\2[C@H]3CS(=O)(=O)C[C@@H]3S/C2=N\C(=O)Cc4ccc(cc4)Cl)Cl |
| Molar mass | 468.01359 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46679 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.379744 |
| InChI | InChI=1/C20H18Cl2N2O3S2/c21-15-7-5-13(6-8-15)9-19(25)23-20-24(10-14-3-1-2-4-16(14)22)17-11-29(26,27)12-18(17)28-20/h1-8,17-18H,9-12H2/t17-,18-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2814.869326 |
| Input SMILES | O=C(/N=C/1\S[C@@H]2[C@@H](N1Cc1ccccc1Cl)CS(=O)(=O)C2)Cc1ccc(cc1)Cl |
| Number of orbitals | 487 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C20H18Cl2N2O3S2/c21-15-7-5-13(6-8-15)9-19(25)23-20-24(10-14-3-1-2-4-16(14)22)17-11-29(26,27)12-18(17)28-20/h1-8,17-18H,9-12H2/t17-,18-/m0/s1 |
| Total Energy | -2814.844962 |
| Entropy | 2.854670D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2814.844017 |
| Standard InChI Key | InChIKey=CUOSSOBLVLQSQT-ROUUACIJSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)CC(=O)[N][C]2S[C@H]3C[S](=O)(=O)C[C@@H]3N2C[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | O=C([N][C]1S[C@@H]2[C@@H](N1C[C]1[CH][CH][CH][CH][C]1Cl)CS(=O)(=O)C2)C[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2814.929129 |
| Thermal correction to Energy | 0.404108 |
| Thermal correction to Enthalpy | 0.405053 |
| Thermal correction to Gibbs energy | 0.319941 |
