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All results from a given calculation for S2N2 (Disulfur dinitride)

using model chemistry: M06-2X/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at M06-2X/cc-pVDZ
 hartrees
Energy at 0K-905.700886
Energy at 298.15K-905.702945
HF Energy-905.700886
Nuclear repulsion energy212.462801
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 M06-2X/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 974 974 0.00      
2 Ag 656 656 0.00      
3 B1u 658 658 12.07      
4 B2u 813 813 38.13      
5 B3g 972 972 0.00      
6 B3u 463 463 24.93      

Unscaled Zero Point Vibrational Energy (zpe) 2268.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2268.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at M06-2X/cc-pVDZ
ABC
0.43811 0.19367 0.13430

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.167
S2 0.000 0.000 -1.167
N3 0.000 1.172 0.000
N4 0.000 -1.172 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.33351.65381.6538
S22.33351.65381.6538
N31.65381.65382.3443
N41.65381.65382.3443

picture of Disulfur dinitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 N3 S2 89.735 S1 N4 S2 89.735
N3 S1 N4 90.265 N3 S2 N4 90.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.482      
2 S 0.482      
3 N -0.482      
4 N -0.482      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.126 0.000 0.000
y 0.000 -40.775 0.000
z 0.000 0.000 -30.956
Traceless
 xyz
x -0.260 0.000 0.000
y 0.000 -7.234 0.000
z 0.000 0.000 7.494
Polar
3z2-r214.989
x2-y24.649
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.906 0.000 0.000
y 0.000 5.546 0.000
z 0.000 0.000 7.710


<r2> (average value of r2) Å2
<r2> 85.250
(<r2>)1/2 9.233