GENERAL INFO

Title: 000039441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1393.82793003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1741 -1.8920 2.3750 7.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0461 -85.1399 -90.0638 3.9809 -1.3538 -6.7759

JOB |

Energies

Energy Value Units
SCF Done: -1393.82790178 Eh
Zero-point correction 0.161574 Eh
Thermal correction to Energy 0.174928 Eh
Thermal correction to Enthalpy 0.175872 Eh
Thermal correction to Gibbs Free Energy 0.119905 Eh
Sum of electronic and zero-point Energies -1393.666328 Eh
Sum of electronic and thermal Energies -1393.652974 Eh
Sum of electronic and thermal Enthalpies -1393.652030 Eh
Sum of electronic and thermal Free Energies -1393.707997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2990 -2.7221 0.0057 7.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0845 -78.8168 -94.8012 1.2891 -0.0122 0.6907

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