GENERAL INFO

Title: 000030126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 6 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: -3170.04284791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3679 -0.0005 5.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3398 -110.0097 -126.1570 -0.0010 0.0039 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -3170.04284792 Eh
Zero-point correction 0.076898 Eh
Thermal correction to Energy 0.091693 Eh
Thermal correction to Enthalpy 0.092637 Eh
Thermal correction to Gibbs Free Energy 0.031008 Eh
Sum of electronic and zero-point Energies -3169.965950 Eh
Sum of electronic and thermal Energies -3169.951155 Eh
Sum of electronic and thermal Enthalpies -3169.950211 Eh
Sum of electronic and thermal Free Energies -3170.011840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.3679 -0.0001 5.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3397 -106.1458 -126.1570 -0.0006 0.0110 0.0005

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