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

using model chemistry: HSEh1PBE/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at HSEh1PBE/cc-pCVDZ
 hartrees
Energy at 0K-905.438259
Energy at 298.15K-905.440339
HF Energy-905.438259
Nuclear repulsion energy211.601692
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 HSEh1PBE/cc-pCVDZ
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 951 951 0.00      
2 Ag 645 645 0.00      
3 B1u 687 687 4.80      
4 B2u 803 803 30.97      
5 B3g 960 960 0.00      
6 B3u 472 472 23.39      

Unscaled Zero Point Vibrational Energy (zpe) 2259.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2259.0 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 HSEh1PBE/cc-pCVDZ
ABC
0.43169 0.19292 0.13334

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.169
S2 0.000 0.000 -1.169
N3 0.000 1.181 0.000
N4 0.000 -1.181 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.33801.66161.6616
S22.33801.66161.6616
N31.66161.66162.3616
N41.66161.66162.3616

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 89.422 S1 N4 S2 89.422
N3 S1 N4 90.578 N3 S2 N4 90.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.469      
2 S 0.469      
3 N -0.469      
4 N -0.469      


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 -36.093 0.000 0.000
y 0.000 -40.500 0.000
z 0.000 0.000 -31.060
Traceless
 xyz
x -0.313 0.000 0.000
y 0.000 -6.923 0.000
z 0.000 0.000 7.236
Polar
3z2-r214.472
x2-y24.407
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.981 0.000 0.000
y 0.000 5.597 0.000
z 0.000 0.000 7.792


<r2> (average value of r2) Å2
<r2> 85.662
(<r2>)1/2 9.255