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

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at HF/SDD
 hartrees
Energy at 0K-903.557492
Energy at 298.15K-903.559271
HF Energy-903.557492
Nuclear repulsion energy202.151389
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 HF/SDD
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 918 826 0.00      
2 Ag 693 624 0.00      
3 B1u 639 575 57.24      
4 B2u 498 448 73.06      
5 B3g 940 846 0.00      
6 B3u 367 330 38.73      

Unscaled Zero Point Vibrational Energy (zpe) 2027.1 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1825.2 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 HF/SDD
ABC
0.44098 0.16432 0.11971

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.267
S2 0.000 0.000 -1.267
N3 0.000 1.168 0.000
N4 0.000 -1.168 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.53331.72321.7232
S22.53331.72321.7232
N31.72321.72322.3366
N41.72321.72322.3366

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 94.624 S1 N4 S2 94.624
N3 S1 N4 85.376 N3 S2 N4 85.376
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.796      
2 S 0.796      
3 N -0.796      
4 N -0.796      


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 -37.811 0.000 0.000
y 0.000 -46.217 0.000
z 0.000 0.000 -32.229
Traceless
 xyz
x 1.412 0.000 0.000
y 0.000 -11.197 0.000
z 0.000 0.000 9.785
Polar
3z2-r219.570
x2-y28.407
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.232 0.000 0.000
y 0.000 7.164 0.000
z 0.000 0.000 8.521


<r2> (average value of r2) Å2
<r2> 94.653
(<r2>)1/2 9.729