GENERAL INFO

Title: a124triaznme2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C4H7Cl5N3Zr
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: -2669.40966472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3067 1.4959 -0.0149 9.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3809 -145.2419 -158.2784 -8.2490 0.2602 0.0436

JOB |

Energies

Energy Value Units
SCF Done: -2669.40966472 Eh
Zero-point correction 0.124194 Eh
Thermal correction to Energy 0.141752 Eh
Thermal correction to Enthalpy 0.142696 Eh
Thermal correction to Gibbs Free Energy 0.076844 Eh
Sum of electronic and zero-point Energies -2669.285471 Eh
Sum of electronic and thermal Energies -2669.267913 Eh
Sum of electronic and thermal Enthalpies -2669.266969 Eh
Sum of electronic and thermal Free Energies -2669.332821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3067 1.4959 -0.0149 9.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3809 -145.2419 -158.2783 -8.2490 0.2603 0.0436

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