GENERAL INFO

Title: 000031065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 2 N 1 O 4
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: -1469.68801585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5528 -2.1794 -0.8760 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8601 -85.1916 -89.3480 -2.8455 6.9290 0.6838

JOB |

Energies

Energy Value Units
SCF Done: -1469.68802819 Eh
Zero-point correction 0.127862 Eh
Thermal correction to Energy 0.141246 Eh
Thermal correction to Enthalpy 0.142190 Eh
Thermal correction to Gibbs Free Energy 0.084721 Eh
Sum of electronic and zero-point Energies -1469.560166 Eh
Sum of electronic and thermal Energies -1469.546783 Eh
Sum of electronic and thermal Enthalpies -1469.545838 Eh
Sum of electronic and thermal Free Energies -1469.603307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5754 -1.0391 -2.0793 3.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4741 -87.6855 -87.3598 -7.2327 2.5313 2.8965

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