GENERAL INFO

Title: Urea
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: CH4N2O
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -225.176236451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0306 -5.4176 1.4212 5.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3586 -24.8148 -26.3979 -0.0254 -0.0980 -1.4582

JOB |

Energies

Energy Value Units
SCF Done: -225.176236451 Eh
Zero-point correction 0.062258 Eh
Thermal correction to Energy 0.069471 Eh
Thermal correction to Enthalpy 0.070653 Eh
Thermal correction to Gibbs Free Energy 0.030547 Eh
Sum of electronic and zero-point Energies -225.113979 Eh
Sum of electronic and thermal Energies -225.106765 Eh
Sum of electronic and thermal Enthalpies -225.105584 Eh
Sum of electronic and thermal Free Energies -225.145690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0306 -5.4176 1.4212 5.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3586 -24.8148 -26.3979 -0.0254 -0.0980 -1.4582

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