GENERAL INFO

Title: 000092627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 3 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: -560.536085115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5012 2.7187 -0.4814 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9583 -81.1450 -84.8286 -7.8205 1.4388 -0.6620

JOB |

Energies

Energy Value Units
SCF Done: -560.536058002 Eh
Zero-point correction 0.127683 Eh
Thermal correction to Energy 0.139704 Eh
Thermal correction to Enthalpy 0.140648 Eh
Thermal correction to Gibbs Free Energy 0.086501 Eh
Sum of electronic and zero-point Energies -560.408375 Eh
Sum of electronic and thermal Energies -560.396354 Eh
Sum of electronic and thermal Enthalpies -560.395410 Eh
Sum of electronic and thermal Free Energies -560.449557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3228 -2.9125 -0.0020 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8798 -82.0911 -84.9438 -5.8760 0.0224 -0.0039

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