GENERAL INFO

Title: 000078344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 1 N 2
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: -276.729448901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0308 -0.0002 -0.0002 1.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4109 -51.4093 -50.6718 0.0002 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -276.729448900 Eh
Zero-point correction 0.064648 Eh
Thermal correction to Energy 0.070355 Eh
Thermal correction to Enthalpy 0.071299 Eh
Thermal correction to Gibbs Free Energy 0.033577 Eh
Sum of electronic and zero-point Energies -276.664801 Eh
Sum of electronic and thermal Energies -276.659094 Eh
Sum of electronic and thermal Enthalpies -276.658150 Eh
Sum of electronic and thermal Free Energies -276.695872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0308 0.0000 -0.0002 1.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5555 -51.4093 -50.6718 0.0000 0.0000 0.0000

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