GENERAL INFO

Title: 000231310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4BrN3
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: -332.042129199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 -0.0001 0.0079 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8973 -56.1501 -58.0402 -0.0005 0.0251 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -332.042129202 Eh
Zero-point correction 0.081802 Eh
Thermal correction to Energy 0.088812 Eh
Thermal correction to Enthalpy 0.089756 Eh
Thermal correction to Gibbs Free Energy 0.049209 Eh
Sum of electronic and zero-point Energies -331.960327 Eh
Sum of electronic and thermal Energies -331.953317 Eh
Sum of electronic and thermal Enthalpies -331.952373 Eh
Sum of electronic and thermal Free Energies -331.992920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 0.0000 0.0079 2.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6384 -56.1501 -58.0402 -0.0001 0.0338 0.0000

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