GENERAL INFO

Title: 000068176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 2 O 1 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -499.826690666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0751 1.7045 1.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6109 -52.0459 -48.2527 -0.0001 0.0002 1.8771

JOB |

Energies

Energy Value Units
SCF Done: -499.826716876 Eh
Zero-point correction 0.004544 Eh
Thermal correction to Energy 0.010196 Eh
Thermal correction to Enthalpy 0.011140 Eh
Thermal correction to Gibbs Free Energy -0.028264 Eh
Sum of electronic and zero-point Energies -499.822173 Eh
Sum of electronic and thermal Energies -499.816521 Eh
Sum of electronic and thermal Enthalpies -499.815576 Eh
Sum of electronic and thermal Free Energies -499.854980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1486 1.6995 1.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6107 -51.3251 -48.9344 0.0000 0.0000 3.2618

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