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

using model chemistry: PBEPBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at PBEPBE/3-21G*
 hartrees
Energy at 0K-900.977443
Energy at 298.15K-900.979139
HF Energy-900.977443
Nuclear repulsion energy205.316845
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 PBEPBE/3-21G*
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 805 767 0.00      
2 Ag 537 512 0.00      
3 B1u 557 531 5.44      
4 B2u 616 587 2.49      
5 B3g 843 804 0.00      
6 B3u 396 378 18.73      

Unscaled Zero Point Vibrational Energy (zpe) 1876.3 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1789.1 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 PBEPBE/3-21G*
ABC
0.40436 0.18224 0.12562

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.203
S2 0.000 0.000 -1.203
N3 0.000 1.220 0.000
N4 0.000 -1.220 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.40551.71331.7133
S22.40551.71331.7133
N31.71331.71332.4402
N41.71331.71332.4402

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 89.181 S1 N4 S2 89.181
N3 S1 N4 90.819 N3 S2 N4 90.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.523      
2 S 0.523      
3 N -0.523      
4 N -0.523      


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 -36.348 0.000 0.000
y 0.000 -41.112 0.000
z 0.000 0.000 -31.943
Traceless
 xyz
x 0.179 0.000 0.000
y 0.000 -6.966 0.000
z 0.000 0.000 6.787
Polar
3z2-r213.575
x2-y24.763
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.882 0.000 0.000
y 0.000 5.345 0.000
z 0.000 0.000 7.686


<r2> (average value of r2) Å2
<r2> 89.910
(<r2>)1/2 9.482