GENERAL INFO

Title: 000278149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrN3
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: -447.381233736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3704 -0.2216 0.0002 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7920 -63.9704 -74.9774 6.9235 0.0000 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -447.381235125 Eh
Zero-point correction 0.121287 Eh
Thermal correction to Energy 0.130596 Eh
Thermal correction to Enthalpy 0.131540 Eh
Thermal correction to Gibbs Free Energy 0.085307 Eh
Sum of electronic and zero-point Energies -447.259948 Eh
Sum of electronic and thermal Energies -447.250639 Eh
Sum of electronic and thermal Enthalpies -447.249695 Eh
Sum of electronic and thermal Free Energies -447.295928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9961 -1.2976 0.0002 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1328 -61.0934 -74.9777 -2.0786 -0.0005 0.0009

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