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

using model chemistry: PBE1PBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-905.471097
Energy at 298.15K-905.473214
HF Energy-905.471097
Nuclear repulsion energy214.274385
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 PBE1PBE/cc-pVTZ
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 974 936 0.00      
2 Ag 662 636 0.00      
3 B1u 700 673 1.66      
4 B2u 840 808 40.89      
5 B3g 970 932 0.00      
6 B3u 490 471 21.57      

Unscaled Zero Point Vibrational Energy (zpe) 2318.0 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2227.6 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 PBE1PBE/cc-pVTZ
ABC
0.43919 0.19884 0.13687

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.151
S2 0.000 0.000 -1.151
N3 0.000 1.171 0.000
N4 0.000 -1.171 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.30291.64211.6421
S22.30291.64211.6421
N31.64211.64212.3414
N41.64211.64212.3414

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 89.049 S1 N4 S2 89.049
N3 S1 N4 90.951 N3 S2 N4 90.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.378      
2 S 0.378      
3 N -0.378      
4 N -0.378      


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 -36.055 0.000 0.000
y 0.000 -40.417 0.000
z 0.000 0.000 -31.280
Traceless
 xyz
x -0.206 0.000 0.000
y 0.000 -6.749 0.000
z 0.000 0.000 6.956
Polar
3z2-r213.912
x2-y24.362
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.812 0.000 0.000
y 0.000 6.238 0.000
z 0.000 0.000 8.481


<r2> (average value of r2) Å2
<r2> 84.047
(<r2>)1/2 9.168