GENERAL INFO

Title: pyrazc3nme2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -304.760881970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7245 4.3491 -0.1778 5.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8803 -44.9506 -45.4163 5.3582 -0.3549 0.6687

JOB |

Energies

Energy Value Units
SCF Done: -304.760881970 Eh
Zero-point correction 0.126524 Eh
Thermal correction to Energy 0.133486 Eh
Thermal correction to Enthalpy 0.134430 Eh
Thermal correction to Gibbs Free Energy 0.095656 Eh
Sum of electronic and zero-point Energies -304.634358 Eh
Sum of electronic and thermal Energies -304.627396 Eh
Sum of electronic and thermal Enthalpies -304.626452 Eh
Sum of electronic and thermal Free Energies -304.665226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7245 4.3491 -0.1778 5.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8803 -44.9506 -45.4163 5.3582 -0.3549 0.6687

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