GENERAL INFO

Title: 000249356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrN4
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: -541.919214161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4325 -3.7144 0.0696 5.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5388 -78.6215 -92.0804 2.3025 0.2154 -0.5319

JOB |

Energies

Energy Value Units
SCF Done: -541.919199362 Eh
Zero-point correction 0.164013 Eh
Thermal correction to Energy 0.177034 Eh
Thermal correction to Enthalpy 0.177979 Eh
Thermal correction to Gibbs Free Energy 0.122491 Eh
Sum of electronic and zero-point Energies -541.755186 Eh
Sum of electronic and thermal Energies -541.742165 Eh
Sum of electronic and thermal Enthalpies -541.741221 Eh
Sum of electronic and thermal Free Energies -541.796709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2036 2.5227 0.0965 5.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2291 -75.0799 -92.0890 1.8023 -0.7854 -0.2916

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