GENERAL INFO

Title: imcn2nme2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H6N4
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: -489.297473528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -3.9832 -0.0005 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0565 -81.6308 -63.2912 -0.0003 -0.0031 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -489.297473528 Eh
Zero-point correction 0.124277 Eh
Thermal correction to Energy 0.134814 Eh
Thermal correction to Enthalpy 0.135758 Eh
Thermal correction to Gibbs Free Energy 0.088016 Eh
Sum of electronic and zero-point Energies -489.173196 Eh
Sum of electronic and thermal Energies -489.162660 Eh
Sum of electronic and thermal Enthalpies -489.161716 Eh
Sum of electronic and thermal Free Energies -489.209458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -3.9832 -0.0005 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0565 -81.6308 -63.2912 -0.0003 -0.0031 -0.0005

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