WebMO Job Summary

286472: CS2, 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 CS2
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -834.488868405 Hartree
Dipole Moment 0.0000 Debye
Server batch (294242)
CPU time 1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 3.2346917 0.10789770102
c 3.2346917 0.10789770102

Partial Charges

Atom Symbol Charge
1 C -0.049986  
2 S 0.024993  
3 S 0.024993  

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 C -0.41273  
2 S 0.20637  
3 S 0.20637  

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

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