GENERAL INFO

Title: 000225442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrIN2O3
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: -667.575649492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1908 2.8433 -0.3690 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4103 -123.4613 -110.8813 2.3029 0.0822 1.9237

JOB |

Energies

Energy Value Units
SCF Done: -667.575559442 Eh
Zero-point correction 0.133643 Eh
Thermal correction to Energy 0.147138 Eh
Thermal correction to Enthalpy 0.148082 Eh
Thermal correction to Gibbs Free Energy 0.089753 Eh
Sum of electronic and zero-point Energies -667.441917 Eh
Sum of electronic and thermal Energies -667.428422 Eh
Sum of electronic and thermal Enthalpies -667.427478 Eh
Sum of electronic and thermal Free Energies -667.485807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9564 -2.7091 0.0254 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6768 -122.7351 -110.6152 -4.4383 0.1328 -0.0773

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