GENERAL INFO

Title: 000286254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178642
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: -544.593720376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9428 2.2128 0.4501 5.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7763 -86.0228 -86.5743 1.6281 -0.0573 -0.0558

JOB |

Energies

Energy Value Units
SCF Done: -544.593739998 Eh
Zero-point correction 0.143316 Eh
Thermal correction to Energy 0.153159 Eh
Thermal correction to Enthalpy 0.154103 Eh
Thermal correction to Gibbs Free Energy 0.106480 Eh
Sum of electronic and zero-point Energies -544.450424 Eh
Sum of electronic and thermal Energies -544.440581 Eh
Sum of electronic and thermal Enthalpies -544.439637 Eh
Sum of electronic and thermal Free Energies -544.487260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4333 -0.0813 0.0054 5.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4671 -86.5622 -86.5217 -0.9797 0.0119 -0.0123

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