WebMO Job Summary

54326: CH4ON2 Urea C2 (nonplanar), 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 CH4N2O
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -225.260450773 Hartree
Dipole Moment 3.4921 Debye
Server batch (55837)
CPU time 23.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.0752461 0.36943044444
b 10.3081972 0.34384444721
c 5.3934716 0.17990684742

Partial Charges

Atom Symbol Charge
1 C 0.657480  
2 N -0.743315  
3 H 0.324772  
4 H 0.339920  
5 N -0.743315  
6 H 0.339920  
7 H 0.324772  
8 O -0.500235  

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 0.80826  
2 N -0.90060  
3 H 0.40068  
4 H 0.41695  
5 N -0.90060  
6 H 0.41695  
7 H 0.40068  
8 O -0.64231  

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

WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR