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

using model chemistry: mPW1PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at mPW1PW91/TZVP
 hartrees
Energy at 0K-905.825392
Energy at 298.15K-905.827464
HF Energy-905.825392
Nuclear repulsion energy212.051690
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 mPW1PW91/TZVP
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 959 915 0.00      
2 Ag 653 623 0.00      
3 B1u 690 658 4.53      
4 B2u 810 773 39.56      
5 B3g 958 914 0.00      
6 B3u 468 446 23.85      

Unscaled Zero Point Vibrational Energy (zpe) 2269.4 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 2165.0 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 mPW1PW91/TZVP
ABC
0.43512 0.19329 0.13384

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.168
S2 0.000 0.000 -1.168
N3 0.000 1.176 0.000
N4 0.000 -1.176 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.33571.65751.6575
S22.33571.65751.6575
N31.65751.65752.3523
N41.65751.65752.3523

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 89.595 S1 N4 S2 89.595
N3 S1 N4 90.405 N3 S2 N4 90.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.327      
2 S 0.327      
3 N -0.327      
4 N -0.327      


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 -36.241 0.000 0.000
y 0.000 -41.639 0.000
z 0.000 0.000 -31.181
Traceless
 xyz
x 0.169 0.000 0.000
y 0.000 -7.928 0.000
z 0.000 0.000 7.759
Polar
3z2-r215.518
x2-y25.398
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.354 0.000 0.000
y 0.000 6.378 0.000
z 0.000 0.000 8.253


<r2> (average value of r2) Å2
<r2> 85.718
(<r2>)1/2 9.258