GENERAL INFO

Title: 000084549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 6 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: -629.353405430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1435 -2.0506 -0.3456 2.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5715 -123.8004 -115.4366 -0.2552 0.5603 -0.1915

JOB |

Energies

Energy Value Units
SCF Done: -629.353376544 Eh
Zero-point correction 0.015742 Eh
Thermal correction to Energy 0.030870 Eh
Thermal correction to Enthalpy 0.031814 Eh
Thermal correction to Gibbs Free Energy -0.033193 Eh
Sum of electronic and zero-point Energies -629.337634 Eh
Sum of electronic and thermal Energies -629.322506 Eh
Sum of electronic and thermal Enthalpies -629.321562 Eh
Sum of electronic and thermal Free Energies -629.386569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0936 1.9652 0.6881 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5428 -122.7125 -117.5204 0.0205 -0.7344 -3.9121

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