GENERAL INFO

Title: 000277410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Br2N2O2
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: -520.772961528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0019 2.3370 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2043 -105.5689 -82.3242 2.3558 -0.0048 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -520.772933578 Eh
Zero-point correction 0.164780 Eh
Thermal correction to Energy 0.179036 Eh
Thermal correction to Enthalpy 0.179980 Eh
Thermal correction to Gibbs Free Energy 0.118883 Eh
Sum of electronic and zero-point Energies -520.608154 Eh
Sum of electronic and thermal Energies -520.593897 Eh
Sum of electronic and thermal Enthalpies -520.592953 Eh
Sum of electronic and thermal Free Energies -520.654051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.3371 0.0001 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9632 -78.6435 -105.8113 -0.0007 -0.2441 0.0083

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