GENERAL INFO

Title: 000252110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5BrN2O
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: -391.091710039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1704 3.1067 0.0000 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0988 -61.9700 -62.1332 -7.4351 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -391.091738555 Eh
Zero-point correction 0.094932 Eh
Thermal correction to Energy 0.103442 Eh
Thermal correction to Enthalpy 0.104387 Eh
Thermal correction to Gibbs Free Energy 0.060202 Eh
Sum of electronic and zero-point Energies -390.996806 Eh
Sum of electronic and thermal Energies -390.988296 Eh
Sum of electronic and thermal Enthalpies -390.987352 Eh
Sum of electronic and thermal Free Energies -391.031537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3189 2.9974 0.0000 3.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1928 -60.6876 -62.1331 -4.4749 0.0001 -0.0001

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