All results from a given calculation for S2N2 (Disulfur dinitride)
using model chemistry: QCISD(T)=FULL/aug-cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D2H |
1AG |
Energy calculated at QCISD(T)=FULL/aug-cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -904.989665 |
| Energy at 298.15K | |
| HF Energy | -903.911556 |
| Nuclear repulsion energy | 213.199154 |
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 QCISD(T)=FULL/aug-cc-pV(T+d)Z
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pV(T+d)Z
Point Group is D2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
1.157 |
| S2 |
0.000 |
0.000 |
-1.157 |
| N3 |
0.000 |
1.177 |
0.000 |
| N4 |
0.000 |
-1.177 |
0.000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
N3 |
N4 |
| S1 | | 2.3143 | 1.6503 | 1.6503 |
S2 | 2.3143 | | 1.6503 | 1.6503 | N3 | 1.6503 | 1.6503 | | 2.3532 | N4 | 1.6503 | 1.6503 | 2.3532 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
N3 |
S2 |
89.045 |
|
S1 |
N4 |
S2 |
89.045 |
| N3 |
S1 |
N4 |
90.955 |
|
N3 |
S2 |
N4 |
90.955 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability