GENERAL INFO

Title: 000194634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 N 2 O 3
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: -656.744315133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9383 8.5884 -0.0123 8.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0734 -87.3720 -90.7172 5.1124 -0.0440 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -656.744311081 Eh
Zero-point correction 0.144073 Eh
Thermal correction to Energy 0.156938 Eh
Thermal correction to Enthalpy 0.157882 Eh
Thermal correction to Gibbs Free Energy 0.102259 Eh
Sum of electronic and zero-point Energies -656.600238 Eh
Sum of electronic and thermal Energies -656.587374 Eh
Sum of electronic and thermal Enthalpies -656.586429 Eh
Sum of electronic and thermal Free Energies -656.642052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2080 8.5231 -0.0009 8.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7972 -87.1877 -90.7174 -15.2562 0.0002 0.0125

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