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

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-905.781128
Energy at 298.15K-905.783116
HF Energy-905.781128
Nuclear repulsion energy210.764123
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 TPSSh/6-31G*
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 921 883 0.00      
2 Ag 617 592 0.00      
3 B1u 670 642 3.09      
4 B2u 773 741 25.72      
5 B3g 937 899 0.00      
6 B3u 457 438 21.73      

Unscaled Zero Point Vibrational Energy (zpe) 2186.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2098.0 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 TPSSh/6-31G*
ABC
0.42776 0.19155 0.13230

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.173
S2 0.000 0.000 -1.173
N3 0.000 1.186 0.000
N4 0.000 -1.186 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34631.66841.6684
S22.34631.66841.6684
N31.66841.66842.3725
N41.66841.66842.3725

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 89.364 S1 N4 S2 89.364
N3 S1 N4 90.636 N3 S2 N4 90.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.588      
2 S 0.588      
3 N -0.588      
4 N -0.588      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.416 0.000 0.000
y 0.000 5.691 0.000
z 0.000 0.000 7.823


<r2> (average value of r2) Å2
<r2> 86.268
(<r2>)1/2 9.288