GENERAL INFO

Title: 000248048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150809
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: -986.761768128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0407 2.3651 -0.0030 7.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7976 -68.9694 -68.4067 8.0666 0.0103 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -986.761772588 Eh
Zero-point correction 0.082578 Eh
Thermal correction to Energy 0.091926 Eh
Thermal correction to Enthalpy 0.092870 Eh
Thermal correction to Gibbs Free Energy 0.046151 Eh
Sum of electronic and zero-point Energies -986.679195 Eh
Sum of electronic and thermal Energies -986.669847 Eh
Sum of electronic and thermal Enthalpies -986.668903 Eh
Sum of electronic and thermal Free Energies -986.715621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5635 3.4761 0.0026 7.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7384 -65.9935 -68.4070 -5.4630 0.0113 -0.0130

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