All results from a given calculation for S2N2 (Disulfur dinitride)
using model chemistry: MP4/3-21G
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2H |
1AG |
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -899.810310 |
Energy at 298.15K | |
HF Energy | -898.734965 |
Nuclear repulsion energy | 150.870665 |
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 MP4/3-21G
Geometric Data calculated at MP4/3-21G
Point Group is D2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
1.392 |
S2 |
0.000 |
0.000 |
-1.392 |
N3 |
0.000 |
2.044 |
0.000 |
N4 |
0.000 |
-2.044 |
0.000 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
N3 |
N4 |
S1 | | 2.7839 | 2.4731 | 2.4731 |
S2 | 2.7839 | | 2.4731 | 2.4731 | N3 | 2.4731 | 2.4731 | | 4.0884 | N4 | 2.4731 | 2.4731 | 4.0884 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
N3 |
S2 |
68.505 |
|
S1 |
N4 |
S2 |
68.505 |
N3 |
S1 |
N4 |
111.495 |
|
N3 |
S2 |
N4 |
111.495 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability