GENERAL INFO

Title: 000177579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 3 N 2 O 2
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: -491.806018398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1023 -2.7356 0.0010 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0711 -93.6562 -95.7890 3.8580 -0.0016 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -491.806062123 Eh
Zero-point correction 0.079109 Eh
Thermal correction to Energy 0.091220 Eh
Thermal correction to Enthalpy 0.092164 Eh
Thermal correction to Gibbs Free Energy 0.037080 Eh
Sum of electronic and zero-point Energies -491.726953 Eh
Sum of electronic and thermal Energies -491.714842 Eh
Sum of electronic and thermal Enthalpies -491.713898 Eh
Sum of electronic and thermal Free Energies -491.768982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7360 4.8752 -0.0010 4.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5564 -84.7526 -95.7883 -3.7510 0.0030 -0.0001

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