GENERAL INFO

Title: 000292542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrN4
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: -501.409769093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0054 2.4010 -0.8111 6.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7737 -74.0893 -78.7710 4.7995 -1.1514 4.8538

JOB |

Energies

Energy Value Units
SCF Done: -501.409766118 Eh
Zero-point correction 0.113162 Eh
Thermal correction to Energy 0.122735 Eh
Thermal correction to Enthalpy 0.123679 Eh
Thermal correction to Gibbs Free Energy 0.075943 Eh
Sum of electronic and zero-point Energies -501.296604 Eh
Sum of electronic and thermal Energies -501.287031 Eh
Sum of electronic and thermal Enthalpies -501.286087 Eh
Sum of electronic and thermal Free Energies -501.333823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7791 -4.4080 -0.4709 6.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8060 -84.5936 -76.5324 6.1404 -1.4403 -5.9218

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