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

using model chemistry: LSDA/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 LSDA/aug-cc-pVDZ
 hartrees
Energy at 0K-903.161916
Energy at 298.15K-903.163916
HF Energy-903.161916
Nuclear repulsion energy209.769671
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/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 898 888 0.00      
2 Ag 615 608 0.00      
3 B1u 690 682 0.21      
4 B2u 747 739 23.04      
5 B3g 918 908 0.00      
6 B3u 455 450 16.52      

Unscaled Zero Point Vibrational Energy (zpe) 2161.7 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 2137.2 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 LSDA/aug-cc-pVDZ
ABC
0.42490 0.18941 0.13101

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.180
S2 0.000 0.000 -1.180
N3 0.000 1.190 0.000
N4 0.000 -1.190 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35951.67591.6759
S22.35951.67591.6759
N31.67591.67592.3805
N41.67591.67592.3805

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 89.494 S1 N4 S2 89.494
N3 S1 N4 90.506 N3 S2 N4 90.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.687      
2 S 0.687      
3 N -0.687      
4 N -0.687      


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 -36.921 0.000 0.000
y 0.000 -41.194 0.000
z 0.000 0.000 -31.425
Traceless
 xyz
x -0.612 0.000 0.000
y 0.000 -7.021 0.000
z 0.000 0.000 7.633
Polar
3z2-r215.266
x2-y24.273
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.161 0.000 0.000
y 0.000 7.425 0.000
z 0.000 0.000 9.399


<r2> (average value of r2) Å2
<r2> 87.178
(<r2>)1/2 9.337