GENERAL INFO

Title: 000094877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 2 N 2 O 3
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: -515.006123743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5126 0.0001 -0.0009 1.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3925 -87.7766 -76.8064 0.0000 0.0000 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -515.006123744 Eh
Zero-point correction 0.067707 Eh
Thermal correction to Energy 0.077279 Eh
Thermal correction to Enthalpy 0.078223 Eh
Thermal correction to Gibbs Free Energy 0.030828 Eh
Sum of electronic and zero-point Energies -514.938417 Eh
Sum of electronic and thermal Energies -514.928845 Eh
Sum of electronic and thermal Enthalpies -514.927900 Eh
Sum of electronic and thermal Free Energies -514.975296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5126 -0.0010 0.0001 1.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7342 -76.8064 -87.7766 -0.0004 0.0001 -0.0002

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