GENERAL INFO

Title: pyrazc3nme2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8Cl2InN2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1227.00209168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3175 -0.1019 -0.0002 12.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0001 -70.1359 -75.2930 0.2615 -0.0011 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1227.00209168 Eh
Zero-point correction 0.132796 Eh
Thermal correction to Energy 0.145088 Eh
Thermal correction to Enthalpy 0.146033 Eh
Thermal correction to Gibbs Free Energy 0.091145 Eh
Sum of electronic and zero-point Energies -1226.869295 Eh
Sum of electronic and thermal Energies -1226.857003 Eh
Sum of electronic and thermal Enthalpies -1226.856059 Eh
Sum of electronic and thermal Free Energies -1226.910947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3175 -0.1019 -0.0002 12.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0001 -70.1359 -75.2930 0.2615 -0.0011 -0.0010

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