GENERAL INFO

Title: pyrazc3nh2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H4N2
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: -226.129128099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7638 4.6718 -0.4999 5.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1165 -33.7597 -32.7355 0.4059 -0.4610 -1.4297

JOB |

Energies

Energy Value Units
SCF Done: -226.129128099 Eh
Zero-point correction 0.069959 Eh
Thermal correction to Energy 0.074009 Eh
Thermal correction to Enthalpy 0.074953 Eh
Thermal correction to Gibbs Free Energy 0.043511 Eh
Sum of electronic and zero-point Energies -226.059169 Eh
Sum of electronic and thermal Energies -226.055119 Eh
Sum of electronic and thermal Enthalpies -226.054175 Eh
Sum of electronic and thermal Free Energies -226.085617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7638 4.6718 -0.4999 5.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1165 -33.7597 -32.7355 0.4059 -0.4610 -1.4297

Report data Creative Commons License
This HTML file Creative Commons License