GENERAL INFO

Title: 000238434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2OS2
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: -1359.25132248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2108 -1.8852 -0.4164 3.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0494 -130.3574 -135.2304 13.0689 6.7575 3.0091

JOB |

Energies

Energy Value Units
SCF Done: -1359.25125720 Eh
Zero-point correction 0.161392 Eh
Thermal correction to Energy 0.178883 Eh
Thermal correction to Enthalpy 0.179827 Eh
Thermal correction to Gibbs Free Energy 0.110956 Eh
Sum of electronic and zero-point Energies -1359.089865 Eh
Sum of electronic and thermal Energies -1359.072374 Eh
Sum of electronic and thermal Enthalpies -1359.071430 Eh
Sum of electronic and thermal Free Energies -1359.140301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4180 -1.5317 0.0283 3.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4776 -127.8478 -136.7997 17.1709 0.0451 0.0646

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