GENERAL INFO

Title: 000273122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3ClN2O3
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: -986.692396813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8101 3.9159 0.0007 4.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9924 -68.6278 -68.4142 6.1986 -0.0059 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -986.692388586 Eh
Zero-point correction 0.081685 Eh
Thermal correction to Energy 0.089995 Eh
Thermal correction to Enthalpy 0.090939 Eh
Thermal correction to Gibbs Free Energy 0.047598 Eh
Sum of electronic and zero-point Energies -986.610704 Eh
Sum of electronic and thermal Energies -986.602394 Eh
Sum of electronic and thermal Enthalpies -986.601449 Eh
Sum of electronic and thermal Free Energies -986.644790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5981 -4.2723 -0.0007 4.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8500 -67.8196 -68.4145 -1.8429 0.0097 0.0113

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