GENERAL INFO

Title: 000227144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl4N2O4
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: -2443.49476459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -2.9689 0.1980 2.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6119 -115.1164 -113.7005 -3.5190 1.9914 -2.6150

JOB |

Energies

Energy Value Units
SCF Done: -2443.49479754 Eh
Zero-point correction 0.120597 Eh
Thermal correction to Energy 0.137140 Eh
Thermal correction to Enthalpy 0.138084 Eh
Thermal correction to Gibbs Free Energy 0.076560 Eh
Sum of electronic and zero-point Energies -2443.374201 Eh
Sum of electronic and thermal Energies -2443.357658 Eh
Sum of electronic and thermal Enthalpies -2443.356713 Eh
Sum of electronic and thermal Free Energies -2443.418238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3711 -2.7778 -1.0013 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2170 -117.7119 -112.8745 3.7121 4.5931 1.4429

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