GENERAL INFO

Title: 000233590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7BrN2O2
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: -429.476443921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8590 -6.4822 -0.0262 6.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2124 -61.5625 -62.6515 -15.2209 -0.0591 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -429.476452192 Eh
Zero-point correction 0.117241 Eh
Thermal correction to Energy 0.126971 Eh
Thermal correction to Enthalpy 0.127915 Eh
Thermal correction to Gibbs Free Energy 0.078852 Eh
Sum of electronic and zero-point Energies -429.359211 Eh
Sum of electronic and thermal Energies -429.349481 Eh
Sum of electronic and thermal Enthalpies -429.348537 Eh
Sum of electronic and thermal Free Energies -429.397600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5121 -6.5718 0.0127 6.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9613 -61.8100 -62.6515 22.9272 -0.0434 -0.0073

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