GENERAL INFO

Title: Deprotonation_with_urea
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C4H13N3O2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -474.720111300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1948 -3.5486 -2.0221 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8957 -63.0680 -56.3243 -7.3215 3.8563 -0.2380

JOB |

Energies

Energy Value Units
SCF Done: -474.720111130 Eh
Zero-point correction 0.186320 Eh
Thermal correction to Energy 0.202912 Eh
Thermal correction to Enthalpy 0.204093 Eh
Thermal correction to Gibbs Free Energy 0.139478 Eh
Sum of electronic and zero-point Energies -474.533791 Eh
Sum of electronic and thermal Energies -474.517200 Eh
Sum of electronic and thermal Enthalpies -474.516018 Eh
Sum of electronic and thermal Free Energies -474.580633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2103 -3.5487 -2.0379 4.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9431 -63.0615 -56.3187 -7.3093 3.8686 -0.2422

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