Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@H](c1ccc(s1)Cl)NS(=O)(=O)C[C@@H]2CCCC[NH2+]2 |
Molar mass | 323.06547 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.91169 |
Number of basis functions | 337 |
Zero Point Vibrational Energy | 0.350552 |
InChI | InChI=1/C12H20ClN2O2S2/c1-9(11-5-6-12(13)18-11)15-19(16,17)8-10-4-2-3-7-14-10/h5-6,9-10,15H,2-4,7-8,14H2,1H3/t9-,10+/m1/s1 |
Number of occupied orbitals | 85 |
Energy at 0K | -1978.553234 |
Input SMILES | Clc1ccc(s1)[C@H](NS(=O)(=O)C[C@@H]1CCCC[NH2+]1)C |
Number of orbitals | 337 |
Number of virtual orbitals | 252 |
Standard InChI | InChI=1S/C12H20ClN2O2S2/c1-9(11-5-6-12(13)18-11)15-19(16,17)8-10-4-2-3-7-14-10/h5-6,9-10,15H,2-4,7-8,14H2,1H3/t9-,10+/m1/s1 |
Total Energy | -1978.534974 |
Entropy | 2.296797D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1978.53403 |
Standard InChI Key | InChIKey=ISETVGJHOHVZHC-ZJUUUORDSA-N |
Final Isomeric SMILES | C[C@@H](N[S]([O])(=O)C[C@@H]1CCCC[NH2]1)c2sc(Cl)cc2 |
SMILES | C[C@H](C1=[CH][CH]=C(S1)Cl)N[S@]([O])(=O)C[C@@H]1CCCC[NH2]1 |
Gibbs energy | -1978.602509 |
Thermal correction to Energy | 0.368811 |
Thermal correction to Enthalpy | 0.369756 |
Thermal correction to Gibbs energy | 0.301277 |