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

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-903.109121
Energy at 298.15K-903.111125
HF Energy-903.109121
Nuclear repulsion energy211.874554
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 LSDA/6-31+G**
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 911 897 0.00      
2 Ag 616 607 0.00      
3 B1u 700 690 0.06      
4 B2u 760 749 30.42      
5 B3g 933 919 0.00      
6 B3u 456 449 22.45      

Unscaled Zero Point Vibrational Energy (zpe) 2188.0 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 2155.2 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 LSDA/6-31+G**
ABC
0.43308 0.19334 0.13367

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

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 1.179 0.000
N4 0.000 -1.179 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.33541.65931.6593
S22.33541.65931.6593
N31.65931.65932.3579
N41.65931.65932.3579

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 89.452 S1 N4 S2 89.452
N3 S1 N4 90.548 N3 S2 N4 90.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.569      
2 S 0.569      
3 N -0.569      
4 N -0.569      


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 -36.611 0.000 0.000
y 0.000 -42.217 0.000
z 0.000 0.000 -31.409
Traceless
 xyz
x 0.202 0.000 0.000
y 0.000 -8.207 0.000
z 0.000 0.000 8.005
Polar
3z2-r216.010
x2-y25.606
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.527 0.000 0.000
y 0.000 6.888 0.000
z 0.000 0.000 8.418


<r2> (average value of r2) Å2
<r2> 86.042
(<r2>)1/2 9.276