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

using model chemistry: LSDA/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-903.135574
Energy at 298.15K-903.137638
HF Energy-903.135574
Nuclear repulsion energy214.164541
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/6-31G(2df,p)
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 930 915 0.00      
2 Ag 644 634 0.00      
3 B1u 703 692 0.04      
4 B2u 799 787 28.85      
5 B3g 941 926 0.00      
6 B3u 480 472 18.20      

Unscaled Zero Point Vibrational Energy (zpe) 2248.7 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2212.7 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/6-31G(2df,p)
ABC
0.43448 0.19991 0.13691

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.148
S2 0.000 0.000 -1.148
N3 0.000 1.177 0.000
N4 0.000 -1.177 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29671.64441.6444
S22.29671.64441.6444
N31.64441.64442.3541
N41.64441.64442.3541

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 88.588 S1 N4 S2 88.588
N3 S1 N4 91.412 N3 S2 N4 91.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.179      
2 S 0.179      
3 N -0.179      
4 N -0.179      


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 -35.752 0.000 0.000
y 0.000 -39.603 0.000
z 0.000 0.000 -31.422
Traceless
 xyz
x -0.240 0.000 0.000
y 0.000 -6.016 0.000
z 0.000 0.000 6.256
Polar
3z2-r212.511
x2-y23.851
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.962 0.000 0.000
y 0.000 5.743 0.000
z 0.000 0.000 8.246


<r2> (average value of r2) Å2
<r2> 83.826
(<r2>)1/2 9.156