GENERAL INFO

Title: 000240530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl2N2O2
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: -1371.06879313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2602 -0.9405 0.0009 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5890 -80.9648 -74.4100 -4.9886 0.0054 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1371.06878794 Eh
Zero-point correction 0.068373 Eh
Thermal correction to Energy 0.078056 Eh
Thermal correction to Enthalpy 0.079000 Eh
Thermal correction to Gibbs Free Energy 0.031381 Eh
Sum of electronic and zero-point Energies -1371.000415 Eh
Sum of electronic and thermal Energies -1370.990732 Eh
Sum of electronic and thermal Enthalpies -1370.989788 Eh
Sum of electronic and thermal Free Energies -1371.037407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1459 -1.1790 0.0003 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0083 -81.7914 -74.4103 -3.6011 0.0058 -0.0111

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