GENERAL INFO

Title: 000096125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -238.682207201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0405 -3.0990 -0.0019 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8060 -36.8584 -46.5891 4.1411 0.0034 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -238.682206120 Eh
Zero-point correction 0.059822 Eh
Thermal correction to Energy 0.064920 Eh
Thermal correction to Enthalpy 0.065864 Eh
Thermal correction to Gibbs Free Energy 0.029795 Eh
Sum of electronic and zero-point Energies -238.622384 Eh
Sum of electronic and thermal Energies -238.617286 Eh
Sum of electronic and thermal Enthalpies -238.616342 Eh
Sum of electronic and thermal Free Energies -238.652411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0480 -3.0965 -0.0019 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9729 -37.1467 -46.5891 7.3411 0.0052 -0.0037

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