GENERAL INFO

Title: 000285570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2O3
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: -988.104098432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3324 0.0003 0.9250 0.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7859 -76.9250 -70.4421 -0.0009 1.6391 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -988.104109266 Eh
Zero-point correction 0.106446 Eh
Thermal correction to Energy 0.116571 Eh
Thermal correction to Enthalpy 0.117515 Eh
Thermal correction to Gibbs Free Energy 0.070521 Eh
Sum of electronic and zero-point Energies -987.997663 Eh
Sum of electronic and thermal Energies -987.987538 Eh
Sum of electronic and thermal Enthalpies -987.986594 Eh
Sum of electronic and thermal Free Energies -988.033588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 0.0004 -0.9668 0.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1376 -76.9247 -69.9323 0.0005 0.7939 0.0007

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