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

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-905.688495
Energy at 298.15K-905.690624
HF Energy-905.688495
Nuclear repulsion energy215.661064
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/6-31G(2df,p)
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 1007 959 0.00      
2 Ag 677 645 0.00      
3 B1u 679 646 6.83      
4 B2u 874 832 44.06      
5 B3g 995 947 0.00      
6 B3u 495 471 21.93      

Unscaled Zero Point Vibrational Energy (zpe) 2362.9 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 2250.4 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/6-31G(2df,p)
ABC
0.44425 0.20161 0.13868

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.144
S2 0.000 0.000 -1.144
N3 0.000 1.164 0.000
N4 0.000 -1.164 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.28701.63171.6317
S22.28701.63171.6317
N31.63171.63172.3280
N41.63171.63172.3280

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 88.982 S1 N4 S2 88.982
N3 S1 N4 91.018 N3 S2 N4 91.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.284      
2 S 0.284      
3 N -0.284      
4 N -0.284      


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 -35.889 0.000 0.000
y 0.000 -39.896 0.000
z 0.000 0.000 -31.269
Traceless
 xyz
x -0.307 0.000 0.000
y 0.000 -6.317 0.000
z 0.000 0.000 6.624
Polar
3z2-r213.248
x2-y24.006
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.964 0.000 0.000
y 0.000 5.665 0.000
z 0.000 0.000 8.379


<r2> (average value of r2) Å2
<r2> 83.100
(<r2>)1/2 9.116