GENERAL INFO

Title: imnme2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34061
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: -304.810982183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5993 0.0000 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1853 -45.7007 -45.3987 0.0000 -0.0017 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -304.810982183 Eh
Zero-point correction 0.126906 Eh
Thermal correction to Energy 0.133938 Eh
Thermal correction to Enthalpy 0.134882 Eh
Thermal correction to Gibbs Free Energy 0.095815 Eh
Sum of electronic and zero-point Energies -304.684076 Eh
Sum of electronic and thermal Energies -304.677044 Eh
Sum of electronic and thermal Enthalpies -304.676100 Eh
Sum of electronic and thermal Free Energies -304.715167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5993 0.0000 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1853 -45.7007 -45.3987 0.0000 -0.0017 0.0001

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