GENERAL INFO

Title: Protonation_with_urea
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193272
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C4H13N3O2
Calculation type: Geometry optimization TS
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: -474.708428180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0389 -0.6783 4.5763 7.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9315 -59.9906 -57.4675 -11.3171 -2.5590 2.7928

JOB |

Energies

Energy Value Units
SCF Done: -474.708428180 Eh
Zero-point correction 0.189467 Eh
Thermal correction to Energy 0.205466 Eh
Thermal correction to Enthalpy 0.206648 Eh
Thermal correction to Gibbs Free Energy 0.144168 Eh
Sum of electronic and zero-point Energies -474.518961 Eh
Sum of electronic and thermal Energies -474.502962 Eh
Sum of electronic and thermal Enthalpies -474.501781 Eh
Sum of electronic and thermal Free Energies -474.564260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0389 -0.6783 4.5763 7.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9315 -59.9906 -57.4675 -11.3171 -2.5590 2.7928

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