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

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-905.742236
Energy at 298.15K-905.744049
HF Energy-905.742236
Nuclear repulsion energy206.326548
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 BLYP/6-31+G**
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 837 833 0.00      
2 Ag 569 566 0.00      
3 B1u 602 598 1.95      
4 B2u 673 669 18.64      
5 B3g 852 847 0.00      
6 B3u 419 417 19.20      

Unscaled Zero Point Vibrational Energy (zpe) 1975.4 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 1964.9 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 BLYP/6-31+G**
ABC
0.41316 0.18265 0.12665

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.201
S2 0.000 0.000 -1.201
N3 0.000 1.207 0.000
N4 0.000 -1.207 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.40281.70301.7030
S22.40281.70301.7030
N31.70301.70302.4140
N41.70301.70302.4140

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 89.734 S1 N4 S2 89.734
N3 S1 N4 90.266 N3 S2 N4 90.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.568      
2 S 0.568      
3 N -0.568      
4 N -0.568      


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 -37.094 0.000 0.000
y 0.000 -42.461 0.000
z 0.000 0.000 -31.619
Traceless
 xyz
x -0.054 0.000 0.000
y 0.000 -8.104 0.000
z 0.000 0.000 8.158
Polar
3z2-r216.317
x2-y25.367
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.729 0.000 0.000
y 0.000 7.343 0.000
z 0.000 0.000 8.940


<r2> (average value of r2) Å2
<r2> 89.731
(<r2>)1/2 9.473