GENERAL INFO

Title: pyrazc3nh2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H4Cl2InN2
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: -1148.35499012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7291 -0.1304 0.0006 11.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8283 -59.2795 -63.7032 1.6066 0.0060 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1148.35499012 Eh
Zero-point correction 0.076145 Eh
Thermal correction to Energy 0.085403 Eh
Thermal correction to Enthalpy 0.086347 Eh
Thermal correction to Gibbs Free Energy 0.038317 Eh
Sum of electronic and zero-point Energies -1148.278845 Eh
Sum of electronic and thermal Energies -1148.269587 Eh
Sum of electronic and thermal Enthalpies -1148.268643 Eh
Sum of electronic and thermal Free Energies -1148.316673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7291 -0.1304 0.0006 11.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8283 -59.2795 -63.7032 1.6066 0.0060 0.0017

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