GENERAL INFO

Title: 000081654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 6 O 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -704.412272774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 3.5596 -0.1104 3.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0235 -127.8192 -125.7711 -0.0295 -0.9912 0.0782

JOB |

Energies

Energy Value Units
SCF Done: -704.412270441 Eh
Zero-point correction 0.018672 Eh
Thermal correction to Energy 0.035079 Eh
Thermal correction to Enthalpy 0.036024 Eh
Thermal correction to Gibbs Free Energy -0.032347 Eh
Sum of electronic and zero-point Energies -704.393598 Eh
Sum of electronic and thermal Energies -704.377191 Eh
Sum of electronic and thermal Enthalpies -704.376247 Eh
Sum of electronic and thermal Free Energies -704.444618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 0.0046 -3.5611 3.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9355 -125.8559 -130.2772 -0.3515 -0.0203 -0.0089

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