GENERAL INFO

Title: 000170968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 1 O 4
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: -677.731648721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8675 -0.7634 -0.4667 6.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0074 -89.3361 -89.6127 -5.6566 -3.4561 -3.5942

JOB |

Energies

Energy Value Units
SCF Done: -677.731646813 Eh
Zero-point correction 0.151581 Eh
Thermal correction to Energy 0.165943 Eh
Thermal correction to Enthalpy 0.166887 Eh
Thermal correction to Gibbs Free Energy 0.108597 Eh
Sum of electronic and zero-point Energies -677.580066 Eh
Sum of electronic and thermal Energies -677.565704 Eh
Sum of electronic and thermal Enthalpies -677.564759 Eh
Sum of electronic and thermal Free Energies -677.623049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2306 -2.9817 -0.4988 6.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5449 -96.7823 -88.4965 -6.2797 -1.3188 -4.5388

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