GENERAL INFO

Title: 000139733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 2 S 1
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -424.717700272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.1398 0.0000 0.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3689 -41.7111 -45.4728 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -424.717700271 Eh
Zero-point correction 0.001756 Eh
Thermal correction to Energy 0.006080 Eh
Thermal correction to Enthalpy 0.007024 Eh
Thermal correction to Gibbs Free Energy -0.029013 Eh
Sum of electronic and zero-point Energies -424.715944 Eh
Sum of electronic and thermal Energies -424.711621 Eh
Sum of electronic and thermal Enthalpies -424.710676 Eh
Sum of electronic and thermal Free Energies -424.746713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1398 0.0000 0.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3689 -41.6519 -45.4728 0.0001 0.0000 0.0000

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