All results from a given calculation for DS (Mercapto-d)
using model chemistry: CCSD/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
2Π |
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -398.280980 |
Energy at 298.15K | |
HF Energy | -398.104998 |
Nuclear repulsion energy | 6.300362 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/cc-pVTZ
Geometric Data calculated at CCSD/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.079 |
H2 |
0.000 |
0.000 |
-1.265 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability