GENERAL INFO

Title: 000241598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3ClN2O4
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: -1138.03453978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7878 4.8491 0.0005 5.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6219 -81.9368 -84.6608 -7.9834 0.0038 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -1138.03453222 Eh
Zero-point correction 0.098945 Eh
Thermal correction to Energy 0.109125 Eh
Thermal correction to Enthalpy 0.110069 Eh
Thermal correction to Gibbs Free Energy 0.062384 Eh
Sum of electronic and zero-point Energies -1137.935587 Eh
Sum of electronic and thermal Energies -1137.925407 Eh
Sum of electronic and thermal Enthalpies -1137.924463 Eh
Sum of electronic and thermal Free Energies -1137.972148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3347 -5.0831 -0.0005 5.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6393 -82.4790 -84.6610 5.6531 -0.0044 0.0074

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