GENERAL INFO

Title: a124triaznme2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C4H7Cl2InN3
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: -1243.05200934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9039 1.4759 0.0025 7.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5962 -61.2041 -73.3674 -7.3526 -0.0029 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1243.05200934 Eh
Zero-point correction 0.120866 Eh
Thermal correction to Energy 0.133149 Eh
Thermal correction to Enthalpy 0.134093 Eh
Thermal correction to Gibbs Free Energy 0.078857 Eh
Sum of electronic and zero-point Energies -1242.931144 Eh
Sum of electronic and thermal Energies -1242.918861 Eh
Sum of electronic and thermal Enthalpies -1242.917917 Eh
Sum of electronic and thermal Free Energies -1242.973153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9039 1.4759 0.0025 7.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5962 -61.2041 -73.3674 -7.3526 -0.0029 -0.0127

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