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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-905.371548
Energy at 298.15K-905.373457
HF Energy-905.371548
Nuclear repulsion energy206.834883
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 PBEPBEultrafine/aug-cc-pVDZ
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 862 857 0.00      
2 Ag 585 581 0.00      
3 B1u 643 639 1.19      
4 B2u 716 712 17.66      
5 B3g 881 875 0.00      
6 B3u 435 432 14.10      

Unscaled Zero Point Vibrational Energy (zpe) 2060.1 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 2047.5 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
0.41131 0.18466 0.12745

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.195
S2 0.000 0.000 -1.195
N3 0.000 1.210 0.000
N4 0.000 -1.210 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.38971.70031.7003
S22.38971.70031.7003
N31.70031.70032.4194
N41.70031.70032.4194

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 89.291 S1 N4 S2 89.291
N3 S1 N4 90.709 N3 S2 N4 90.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.760      
2 S 0.760      
3 N -0.760      
4 N -0.760      


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 -37.116 0.000 0.000
y 0.000 -40.998 0.000
z 0.000 0.000 -31.597
Traceless
 xyz
x -0.819 0.000 0.000
y 0.000 -6.641 0.000
z 0.000 0.000 7.459
Polar
3z2-r214.919
x2-y23.882
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.255 0.000 0.000
y 0.000 7.645 0.000
z 0.000 0.000 9.656


<r2> (average value of r2) Å2
<r2> 89.013
(<r2>)1/2 9.435