GENERAL INFO

Title: 000233338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3ClN2O4
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: -1062.04117624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8180 2.9494 0.3478 4.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5699 -86.7034 -73.4014 10.2980 0.8398 -0.3600

JOB |

Energies

Energy Value Units
SCF Done: -1062.04114935 Eh
Zero-point correction 0.088418 Eh
Thermal correction to Energy 0.098807 Eh
Thermal correction to Enthalpy 0.099751 Eh
Thermal correction to Gibbs Free Energy 0.051459 Eh
Sum of electronic and zero-point Energies -1061.952732 Eh
Sum of electronic and thermal Energies -1061.942342 Eh
Sum of electronic and thermal Enthalpies -1061.941398 Eh
Sum of electronic and thermal Free Energies -1061.989690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8800 -3.6366 -0.0023 4.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8324 -78.6331 -73.4279 -11.9637 0.0066 -0.0050

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