GENERAL INFO

Title: 000034902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 4 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: -2369.07262984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9294 7.9423 0.0007 8.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0277 -113.5229 -124.2044 0.5094 0.0053 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2369.07262448 Eh
Zero-point correction 0.179189 Eh
Thermal correction to Energy 0.196240 Eh
Thermal correction to Enthalpy 0.197184 Eh
Thermal correction to Gibbs Free Energy 0.132111 Eh
Sum of electronic and zero-point Energies -2368.893436 Eh
Sum of electronic and thermal Energies -2368.876385 Eh
Sum of electronic and thermal Enthalpies -2368.875441 Eh
Sum of electronic and thermal Free Energies -2368.940514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5481 8.0251 -0.0007 8.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8402 -106.4042 -124.2036 -1.7789 0.0053 -0.0027

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