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All results from a given calculation for NSO (sulfinyl amidogen)

using model chemistry: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-527.151715
Energy at 298.15K-527.152444
HF Energy-526.679273
Nuclear repulsion energy94.581305
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 ROMP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1222 1222 0.00      
2 A' 934 934 0.00      
3 A' 362 362 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1259.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1259.2 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 ROMP2/6-31G**
ABC
1.90742 0.32105 0.27480

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.367 0.000
N2 1.411 -0.303 0.000
O3 -1.235 -0.468 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.56171.4903
N21.56172.6509
O31.49032.6509

picture of sulfinyl amidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 O3 120.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.981      
2 N -0.352      
3 O -0.629      


Electric dipole moments


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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 46.070
(<r2>)1/2 6.788