GENERAL INFO

Title: 000123296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 2 S 2
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: -822.712915540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.0615 0.0001 1.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0241 -55.9092 -57.1009 -0.0001 0.2152 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -822.712893918 Eh
Zero-point correction 0.003044 Eh
Thermal correction to Energy 0.009190 Eh
Thermal correction to Enthalpy 0.010134 Eh
Thermal correction to Gibbs Free Energy -0.031264 Eh
Sum of electronic and zero-point Energies -822.709850 Eh
Sum of electronic and thermal Energies -822.703704 Eh
Sum of electronic and thermal Enthalpies -822.702760 Eh
Sum of electronic and thermal Free Energies -822.744157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.0616 0.0000 1.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0432 -55.2593 -57.0823 0.0000 0.0997 0.0000

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