GENERAL INFO

Title: 000225168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrN2O
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: -544.595436299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3942 8.2852 -0.0262 8.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2097 -85.8846 -86.4244 11.1525 -0.0337 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -544.595493085 Eh
Zero-point correction 0.142410 Eh
Thermal correction to Energy 0.153712 Eh
Thermal correction to Enthalpy 0.154656 Eh
Thermal correction to Gibbs Free Energy 0.103355 Eh
Sum of electronic and zero-point Energies -544.453083 Eh
Sum of electronic and thermal Energies -544.441781 Eh
Sum of electronic and thermal Enthalpies -544.440837 Eh
Sum of electronic and thermal Free Energies -544.492139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0946 -8.1362 0.0001 8.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2369 -87.2630 -86.4250 18.6511 -0.0002 0.0002

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