GENERAL INFO

Title: aimnme2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34169
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: -304.781871325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -5.3150 0.0005 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6687 -47.8513 -45.3474 -5.5790 -0.0002 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -304.781871325 Eh
Zero-point correction 0.126567 Eh
Thermal correction to Energy 0.133841 Eh
Thermal correction to Enthalpy 0.134785 Eh
Thermal correction to Gibbs Free Energy 0.094436 Eh
Sum of electronic and zero-point Energies -304.655305 Eh
Sum of electronic and thermal Energies -304.648031 Eh
Sum of electronic and thermal Enthalpies -304.647087 Eh
Sum of electronic and thermal Free Energies -304.687435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -5.3150 0.0005 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6687 -47.8513 -45.3474 -5.5790 -0.0002 0.0010

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