GENERAL INFO

Title: 000240043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2N4
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: -1293.30993114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2069 3.3461 -0.0552 6.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7483 -69.5551 -70.3815 -1.7249 -0.1662 0.1227

JOB |

Energies

Energy Value Units
SCF Done: -1293.30993422 Eh
Zero-point correction 0.088367 Eh
Thermal correction to Energy 0.097278 Eh
Thermal correction to Enthalpy 0.098222 Eh
Thermal correction to Gibbs Free Energy 0.053589 Eh
Sum of electronic and zero-point Energies -1293.221567 Eh
Sum of electronic and thermal Energies -1293.212656 Eh
Sum of electronic and thermal Enthalpies -1293.211712 Eh
Sum of electronic and thermal Free Energies -1293.256345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3739 4.3800 0.0011 6.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8390 -66.6358 -70.3774 -3.1491 -0.0076 0.0014

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