GENERAL INFO

Title: 000073276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 1 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: -466.329883509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7065 4.3152 0.0022 5.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2179 -61.8045 -67.2016 -2.7921 0.0004 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -466.329873726 Eh
Zero-point correction 0.101910 Eh
Thermal correction to Energy 0.111301 Eh
Thermal correction to Enthalpy 0.112245 Eh
Thermal correction to Gibbs Free Energy 0.065958 Eh
Sum of electronic and zero-point Energies -466.227963 Eh
Sum of electronic and thermal Energies -466.218573 Eh
Sum of electronic and thermal Enthalpies -466.217628 Eh
Sum of electronic and thermal Free Energies -466.263916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5196 -4.8616 0.0022 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8742 -63.4983 -67.2017 -1.9860 0.0025 0.0035

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