GENERAL INFO

Title: 000078345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53173
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: -276.729820088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3938 -0.0003 -0.0007 4.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0132 -51.2926 -50.7042 0.0006 -0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -276.729820088 Eh
Zero-point correction 0.064509 Eh
Thermal correction to Energy 0.070169 Eh
Thermal correction to Enthalpy 0.071113 Eh
Thermal correction to Gibbs Free Energy 0.033480 Eh
Sum of electronic and zero-point Energies -276.665312 Eh
Sum of electronic and thermal Energies -276.659651 Eh
Sum of electronic and thermal Enthalpies -276.658707 Eh
Sum of electronic and thermal Free Energies -276.696340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3938 0.0000 -0.0007 4.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2651 -51.2926 -50.7042 0.0001 0.0009 0.0000

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