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

using model chemistry: B3LYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3LYP/6-31G
 hartrees
Energy at 0K-905.609649
Energy at 298.15K-905.611183
HF Energy-905.609649
Nuclear repulsion energy192.045068
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 B3LYP/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 760 731 0.00      
2 Ag 524 504 0.00      
3 B1u 574 552 19.57      
4 B2u 544 523 0.08      
5 B3g 793 763 0.00      
6 B3u 314 302 17.90      

Unscaled Zero Point Vibrational Energy (zpe) 1754.0 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1687.4 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 B3LYP/6-31G
ABC
0.38287 0.15174 0.10867

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.318
S2 0.000 0.000 -1.318
N3 0.000 1.254 0.000
N4 0.000 -1.254 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.63621.81921.8192
S22.63621.81921.8192
N31.81921.81922.5077
N41.81921.81922.5077

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 92.861 S1 N4 S2 92.861
N3 S1 N4 87.139 N3 S2 N4 87.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.628      
2 S 0.628      
3 N -0.628      
4 N -0.628      


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 -37.259 0.000 0.000
y 0.000 -42.701 0.000
z 0.000 0.000 -32.407
Traceless
 xyz
x 0.295 0.000 0.000
y 0.000 -7.868 0.000
z 0.000 0.000 7.573
Polar
3z2-r215.145
x2-y25.442
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.902 0.000 0.000
y 0.000 6.589 0.000
z 0.000 0.000 9.118


<r2> (average value of r2) Å2
<r2> 100.999
(<r2>)1/2 10.050