GENERAL INFO

Title: 000291524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrN2O
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: -544.578968975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1717 -2.6256 0.0001 4.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8486 -90.6091 -86.4591 -7.0909 -0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -544.579031833 Eh
Zero-point correction 0.141905 Eh
Thermal correction to Energy 0.152181 Eh
Thermal correction to Enthalpy 0.153125 Eh
Thermal correction to Gibbs Free Energy 0.104800 Eh
Sum of electronic and zero-point Energies -544.437127 Eh
Sum of electronic and thermal Energies -544.426851 Eh
Sum of electronic and thermal Enthalpies -544.425907 Eh
Sum of electronic and thermal Free Energies -544.474231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5276 1.9479 -0.0001 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6184 -87.4591 -86.4608 7.6711 0.0013 0.0008

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