All results from a given calculation for SNO (Nitrogen oxide sulfide)
using model chemistry: CCSD=FULL/Def2TZVPP
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A' |
Energy calculated at CCSD=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -527.588741 |
Energy at 298.15K | |
HF Energy | -526.788332 |
Nuclear repulsion energy | 88.644667 |
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=FULL/Def2TZVPP
Geometric Data calculated at CCSD=FULL/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.612 |
0.000 |
S2 |
-0.498 |
-0.889 |
0.000 |
O3 |
0.997 |
1.242 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
O3 |
N1 | | 1.5814 | 1.1788 |
S2 | 1.5814 | | 2.6025 | O3 | 1.1788 | 2.6025 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
N1 |
O3 |
140.640 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability