GENERAL INFO

Title: 000269864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrN3O2
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: -638.152437811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 4.2131 -1.4250 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0838 -104.0938 -93.9267 1.6183 0.9098 -2.9403

JOB |

Energies

Energy Value Units
SCF Done: -638.152496610 Eh
Zero-point correction 0.181255 Eh
Thermal correction to Energy 0.194206 Eh
Thermal correction to Enthalpy 0.195150 Eh
Thermal correction to Gibbs Free Energy 0.140170 Eh
Sum of electronic and zero-point Energies -637.971242 Eh
Sum of electronic and thermal Energies -637.958291 Eh
Sum of electronic and thermal Enthalpies -637.957347 Eh
Sum of electronic and thermal Free Energies -638.012326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7770 -4.0062 2.0470 4.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5585 -102.6502 -93.3363 16.5471 -2.5769 -1.0305

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