GENERAL INFO

Title: 000034906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4
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: -1909.68762445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0274 4.2325 -0.2250 4.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0242 -97.4467 -109.8483 -8.9909 0.8971 -2.4224

JOB |

Energies

Energy Value Units
SCF Done: -1909.68762656 Eh
Zero-point correction 0.189697 Eh
Thermal correction to Energy 0.205163 Eh
Thermal correction to Enthalpy 0.206107 Eh
Thermal correction to Gibbs Free Energy 0.144685 Eh
Sum of electronic and zero-point Energies -1909.497930 Eh
Sum of electronic and thermal Energies -1909.482464 Eh
Sum of electronic and thermal Enthalpies -1909.481519 Eh
Sum of electronic and thermal Free Energies -1909.542942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3994 4.0121 -0.4700 4.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2861 -93.7534 -109.6436 -5.0974 0.9981 -2.9997

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