| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3ccc(s3)Cl |
| Molar mass | 312.9998 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69127 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.247557 |
| InChI | InChI=1/C13H12ClNO2S2/c1-9-8-10-4-2-3-5-11(10)15(9)19(16,17)13-7-6-12(14)18-13/h2-7,9H,8H2,1H3/t9-/m1/s1 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -1957.605601 |
| Input SMILES | Clc1ccc(s1)S(=O)(=O)N1[C@H](C)Cc2c1cccc2 |
| Number of orbitals | 321 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C13H12ClNO2S2/c1-9-8-10-4-2-3-5-11(10)15(9)19(16,17)13-7-6-12(14)18-13/h2-7,9H,8H2,1H3/t9-/m1/s1 |
| Total Energy | -1957.589789 |
| Entropy | 2.091799D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1957.588844 |
| Standard InChI Key | InChIKey=LTGDANNASYXQTL-SECBINFHSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C]2[CH][CH][CH][CH][C]2N1[S](=O)(=O)c3sc(Cl)cc3 |
| SMILES | C[C@@H]1C[C]2[C]([CH][CH][CH][CH]2)N1S(=O)(=O)C1=[CH][CH]=C(S1)Cl |
| Gibbs energy | -1957.651211 |
| Thermal correction to Energy | 0.263369 |
| Thermal correction to Enthalpy | 0.264313 |
| Thermal correction to Gibbs energy | 0.201946 |
