GENERAL INFO

Title: 000014469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 1 N 1 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: -412.177975472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0979 1.4058 1.4867 5.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4713 -64.3071 -61.9964 6.1882 0.7055 -2.1069

JOB |

Energies

Energy Value Units
SCF Done: -412.177971937 Eh
Zero-point correction 0.103943 Eh
Thermal correction to Energy 0.114368 Eh
Thermal correction to Enthalpy 0.115312 Eh
Thermal correction to Gibbs Free Energy 0.065205 Eh
Sum of electronic and zero-point Energies -412.074029 Eh
Sum of electronic and thermal Energies -412.063604 Eh
Sum of electronic and thermal Enthalpies -412.062660 Eh
Sum of electronic and thermal Free Energies -412.112767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5577 -2.5818 -1.6548 5.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0251 -69.7445 -62.7357 -6.3229 -0.2377 -3.5957

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