GENERAL INFO

Title: 000139708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 1 N 1 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: -335.810281684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4429 0.0002 -0.0003 2.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4779 -45.7176 -57.8317 -0.0023 0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -335.810281685 Eh
Zero-point correction 0.080572 Eh
Thermal correction to Energy 0.087263 Eh
Thermal correction to Enthalpy 0.088208 Eh
Thermal correction to Gibbs Free Energy 0.048226 Eh
Sum of electronic and zero-point Energies -335.729709 Eh
Sum of electronic and thermal Energies -335.723018 Eh
Sum of electronic and thermal Enthalpies -335.722074 Eh
Sum of electronic and thermal Free Energies -335.762056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 0.0000 -0.0003 2.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5924 -45.7176 -57.8317 0.0001 -0.0022 0.0000

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