WebMO Job Summary

324205: SO3, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry O3S
Symmetry D3H
Basis 6-31G(d)
RB3LYP Energy -623.759192064 Hartree
Dipole Moment 0.0000 Debye
Server batch (331958)
CPU time 1.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.9737795 0.33268947346
b 9.9737795 0.33268947346
c 4.9868897 0.16634473506

Partial Charges

Atom Symbol Charge
1 S 1.186999  
2 O -0.395666  
3 O -0.395666  
4 O -0.395666  

Molecular Orbitals

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Orbital Symmetry Occupancy Energy Actions
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 S 2.36219  
2 O -0.78740  
3 O -0.78740  
4 O -0.78740  

Natural Atomic Orbitals

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Orbital Description Occupancy Energy Actions

Natural Hybrid Orbitals

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Orbital Description Occupancy Energy Actions

Natural Bond Orbitals

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Orbital Description NHOs Occupancy Energy Actions

Quote

RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN