GENERAL INFO

Title: 000244208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2OS
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: -999.341861562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6545 3.4457 0.3328 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5523 -120.6173 -129.8701 -6.5838 -0.7247 1.0685

JOB |

Energies

Energy Value Units
SCF Done: -999.341847629 Eh
Zero-point correction 0.166944 Eh
Thermal correction to Energy 0.183123 Eh
Thermal correction to Enthalpy 0.184067 Eh
Thermal correction to Gibbs Free Energy 0.117705 Eh
Sum of electronic and zero-point Energies -999.174903 Eh
Sum of electronic and thermal Energies -999.158725 Eh
Sum of electronic and thermal Enthalpies -999.157781 Eh
Sum of electronic and thermal Free Energies -999.224142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4644 -3.5460 0.0398 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1377 -121.3303 -129.9940 5.0368 0.0550 0.1414

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