GENERAL INFO

Title: 000179816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 3 N 3 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: -588.524252871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8154 2.2525 -1.5660 7.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6709 -114.7616 -118.9168 -0.4492 5.4293 5.4318

JOB |

Energies

Energy Value Units
SCF Done: -588.524189998 Eh
Zero-point correction 0.155759 Eh
Thermal correction to Energy 0.171215 Eh
Thermal correction to Enthalpy 0.172159 Eh
Thermal correction to Gibbs Free Energy 0.107371 Eh
Sum of electronic and zero-point Energies -588.368431 Eh
Sum of electronic and thermal Energies -588.352975 Eh
Sum of electronic and thermal Enthalpies -588.352031 Eh
Sum of electronic and thermal Free Energies -588.416819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1944 -3.7954 3.5496 7.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2209 -112.7015 -120.6496 1.3244 -9.1700 -2.2536

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