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All results from a given calculation for S4N4 (Tetrasulfur tetranitride)

using model chemistry: HF/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-1807.649020
Energy at 298.15K-1807.654588
HF Energy-1807.649020
Nuclear repulsion energy819.059376
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 HF/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 825 749 0.00      
2 A1 648 589 0.00      
3 A1 256 233 0.00      
4 A2 868 788 0.00      
5 A2 335 304 0.00      
6 B1 823 747 0.00      
7 B1 413 375 0.00      
8 B2 1087 988 156.02      
9 B2 652 592 128.22      
10 B2 212 192 2.59      
11 E 819 744 90.31      
11 E 819 744 90.31      
12 E 782 710 117.95      
12 E 782 710 117.95      
13 E 616 560 0.72      
13 E 616 560 0.72      
14 E 381 346 81.07      
14 E 381 346 81.07      

Unscaled Zero Point Vibrational Energy (zpe) 5656.3 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 5138.7 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 HF/6-311G**
ABC
0.05320 0.05320 0.04372

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.267 1.267 0.000
N2 -1.267 1.267 0.000
N3 -1.267 -1.267 0.000
N4 1.267 -1.267 0.000
S5 0.000 1.269 0.985
S6 0.000 -1.269 0.985
S7 1.269 0.000 -0.985
S8 -1.269 0.000 -0.985

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.53323.58262.53321.60463.00051.60463.0005
N22.53322.53323.58261.60463.00053.00051.6046
N33.58262.53322.53323.00051.60463.00051.6046
N42.53323.58262.53323.00051.60461.60463.0005
S51.60461.60463.00053.00052.53752.66472.6647
S63.00053.00051.60461.60462.53752.66472.6647
S71.60463.00053.00051.60462.66472.66472.5375
S83.00051.60461.60463.00052.66472.66472.5375

picture of Tetrasulfur tetranitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S5 N2 104.254 N1 S7 N4 104.254
N2 S8 N3 104.254 N3 S6 N4 104.254
S5 N1 S7 112.269 S5 N2 S8 112.269
S6 N3 S8 112.269 S6 N4 S7 112.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.720      
2 N -0.720      
3 N -0.720      
4 N -0.720      
5 S 0.720      
6 S 0.720      
7 S 0.720      
8 S 0.720      


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 -81.406 0.000 0.000
y 0.000 -81.406 0.000
z 0.000 0.000 -65.483
Traceless
 xyz
x -7.961 0.000 0.000
y 0.000 -7.961 0.000
z 0.000 0.000 15.923
Polar
3z2-r231.845
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 14.065 0.000 0.000
y 0.000 14.065 0.000
z 0.000 0.000 10.169


<r2> (average value of r2) Å2
<r2> 302.496
(<r2>)1/2 17.392