GENERAL INFO

Title: 000203489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Br2IN2OS
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: -966.130275292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9867 2.8614 -1.5299 5.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1770 -132.7001 -138.4885 4.7937 -12.1113 1.6240

JOB |

Energies

Energy Value Units
SCF Done: -966.130261952 Eh
Zero-point correction 0.120919 Eh
Thermal correction to Energy 0.138098 Eh
Thermal correction to Enthalpy 0.139042 Eh
Thermal correction to Gibbs Free Energy 0.069376 Eh
Sum of electronic and zero-point Energies -966.009343 Eh
Sum of electronic and thermal Energies -965.992164 Eh
Sum of electronic and thermal Enthalpies -965.991220 Eh
Sum of electronic and thermal Free Energies -966.060886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4697 1.0397 -2.3165 5.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5779 -132.0184 -140.7793 1.4407 -14.5238 -3.3751

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