GENERAL INFO

Title: 000076202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 2 N 5
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: -1385.44740521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6084 -8.5768 0.0006 9.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1721 -74.3020 -83.1325 -3.7807 0.0003 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1385.44740547 Eh
Zero-point correction 0.089131 Eh
Thermal correction to Energy 0.099147 Eh
Thermal correction to Enthalpy 0.100091 Eh
Thermal correction to Gibbs Free Energy 0.052790 Eh
Sum of electronic and zero-point Energies -1385.358275 Eh
Sum of electronic and thermal Energies -1385.348258 Eh
Sum of electronic and thermal Enthalpies -1385.347314 Eh
Sum of electronic and thermal Free Energies -1385.394616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9726 8.4144 0.0006 9.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2881 -72.7937 -83.1324 -4.2666 -0.0004 0.0012

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