GENERAL INFO

Title: 000291525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181800
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: -544.580041817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -3.1163 -0.0002 3.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0572 -91.9182 -86.3647 -2.7028 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -544.580055334 Eh
Zero-point correction 0.141785 Eh
Thermal correction to Energy 0.152883 Eh
Thermal correction to Enthalpy 0.153827 Eh
Thermal correction to Gibbs Free Energy 0.103541 Eh
Sum of electronic and zero-point Energies -544.438270 Eh
Sum of electronic and thermal Energies -544.427172 Eh
Sum of electronic and thermal Enthalpies -544.426228 Eh
Sum of electronic and thermal Free Energies -544.476515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2199 -3.1086 0.0002 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2177 -91.0059 -86.3642 1.1096 0.0002 0.0000

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