GENERAL INFO

Title: 000135416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 2 N 2 O 1
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: -367.004370787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9723 -0.7782 0.3236 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5639 -72.0920 -67.8601 -1.5401 0.3799 -0.3322

JOB |

Energies

Energy Value Units
SCF Done: -367.004394429 Eh
Zero-point correction 0.103501 Eh
Thermal correction to Energy 0.112994 Eh
Thermal correction to Enthalpy 0.113938 Eh
Thermal correction to Gibbs Free Energy 0.065431 Eh
Sum of electronic and zero-point Energies -366.900894 Eh
Sum of electronic and thermal Energies -366.891401 Eh
Sum of electronic and thermal Enthalpies -366.890457 Eh
Sum of electronic and thermal Free Energies -366.938964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9794 -0.6562 0.5018 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8899 -71.9393 -67.9007 -2.0959 -1.3289 -0.0495

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