GENERAL INFO

Title: 000267346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrClN3O2
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: -1135.53927902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9452 1.4943 0.2815 1.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3146 -112.7181 -109.4305 2.5372 0.7568 0.3948

JOB |

Energies

Energy Value Units
SCF Done: -1135.53927730 Eh
Zero-point correction 0.174975 Eh
Thermal correction to Energy 0.190808 Eh
Thermal correction to Enthalpy 0.191753 Eh
Thermal correction to Gibbs Free Energy 0.127623 Eh
Sum of electronic and zero-point Energies -1135.364303 Eh
Sum of electronic and thermal Energies -1135.348469 Eh
Sum of electronic and thermal Enthalpies -1135.347525 Eh
Sum of electronic and thermal Free Energies -1135.411654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9682 1.4736 0.3104 1.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5039 -112.1335 -109.4572 2.0423 0.6639 0.2848

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