GENERAL INFO

Title: 000238040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl2N2O2
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: -1374.70664722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0567 0.3466 -3.0923 3.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1282 -81.3923 -82.3760 -2.2292 2.0553 9.2005

JOB |

Energies

Energy Value Units
SCF Done: -1374.70662374 Eh
Zero-point correction 0.137411 Eh
Thermal correction to Energy 0.149869 Eh
Thermal correction to Enthalpy 0.150813 Eh
Thermal correction to Gibbs Free Energy 0.094513 Eh
Sum of electronic and zero-point Energies -1374.569213 Eh
Sum of electronic and thermal Energies -1374.556754 Eh
Sum of electronic and thermal Enthalpies -1374.555810 Eh
Sum of electronic and thermal Free Energies -1374.612110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3641 2.1952 -2.0295 3.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7809 -91.5287 -74.6866 -4.4436 0.6472 3.1620

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