GENERAL INFO

Title: TBD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C7H13N3
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: -438.550622380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6106 3.8177 1.0496 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8803 -62.7163 -63.0051 -5.4957 0.9260 -0.4971

JOB |

Energies

Energy Value Units
SCF Done: -438.550622380 Eh
Zero-point correction 0.204744 Eh
Thermal correction to Energy 0.217957 Eh
Thermal correction to Enthalpy 0.219138 Eh
Thermal correction to Gibbs Free Energy 0.164175 Eh
Sum of electronic and zero-point Energies -438.345878 Eh
Sum of electronic and thermal Energies -438.332666 Eh
Sum of electronic and thermal Enthalpies -438.331484 Eh
Sum of electronic and thermal Free Energies -438.386447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6106 3.8177 1.0496 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8803 -62.7163 -63.0051 -5.4957 0.9260 -0.4971

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