GENERAL INFO

Title: 000227251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrN3O2
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: -559.643032204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0289 2.0696 -0.0777 2.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5270 -75.7472 -78.9425 -6.7720 0.0410 -0.0935

JOB |

Energies

Energy Value Units
SCF Done: -559.643042000 Eh
Zero-point correction 0.122382 Eh
Thermal correction to Energy 0.133886 Eh
Thermal correction to Enthalpy 0.134830 Eh
Thermal correction to Gibbs Free Energy 0.083181 Eh
Sum of electronic and zero-point Energies -559.520660 Eh
Sum of electronic and thermal Energies -559.509156 Eh
Sum of electronic and thermal Enthalpies -559.508212 Eh
Sum of electronic and thermal Free Energies -559.559861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6700 1.1305 0.0112 2.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5891 -69.5301 -78.9470 4.9165 -0.0391 0.0247

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