GENERAL INFO

Title: 000253519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrN3O2
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: -636.990395017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7059 8.2014 -0.0024 8.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2693 -81.5412 -95.2678 -22.9394 0.0081 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -636.990376806 Eh
Zero-point correction 0.157053 Eh
Thermal correction to Energy 0.170100 Eh
Thermal correction to Enthalpy 0.171044 Eh
Thermal correction to Gibbs Free Energy 0.114870 Eh
Sum of electronic and zero-point Energies -636.833323 Eh
Sum of electronic and thermal Energies -636.820277 Eh
Sum of electronic and thermal Enthalpies -636.819333 Eh
Sum of electronic and thermal Free Energies -636.875506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0966 8.0622 0.0024 8.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2879 -83.2633 -95.2672 32.1056 0.0109 -0.0017

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