GENERAL INFO

Title: 000290328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9BrN2O2
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: -506.799109607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6241 -0.0943 -2.6807 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9900 -86.7598 -70.5991 6.3518 5.4619 0.2226

JOB |

Energies

Energy Value Units
SCF Done: -506.799097426 Eh
Zero-point correction 0.152076 Eh
Thermal correction to Energy 0.163596 Eh
Thermal correction to Enthalpy 0.164540 Eh
Thermal correction to Gibbs Free Energy 0.112666 Eh
Sum of electronic and zero-point Energies -506.647021 Eh
Sum of electronic and thermal Energies -506.635502 Eh
Sum of electronic and thermal Enthalpies -506.634557 Eh
Sum of electronic and thermal Free Energies -506.686432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2763 0.1950 2.7329 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5241 -87.9227 -69.1788 -6.1425 0.8085 1.2128

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