GENERAL INFO

Title: 000023070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16314
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: -335.859887962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6951 1.6388 -0.0001 2.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6671 -60.3720 -57.9576 0.9991 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -335.859864989 Eh
Zero-point correction 0.080491 Eh
Thermal correction to Energy 0.087304 Eh
Thermal correction to Enthalpy 0.088248 Eh
Thermal correction to Gibbs Free Energy 0.048177 Eh
Sum of electronic and zero-point Energies -335.779374 Eh
Sum of electronic and thermal Energies -335.772561 Eh
Sum of electronic and thermal Enthalpies -335.771617 Eh
Sum of electronic and thermal Free Energies -335.811688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1242 1.0234 0.0001 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8314 -58.1995 -57.9572 -4.1222 0.0002 0.0002

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