GENERAL INFO

Title: 000248509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Br3O8S2
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: -1749.09587501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6953 -2.7058 -0.3340 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2711 -176.7429 -152.4737 13.2929 7.9127 -8.9672

JOB |

Energies

Energy Value Units
SCF Done: -1749.09585536 Eh
Zero-point correction 0.218987 Eh
Thermal correction to Energy 0.245394 Eh
Thermal correction to Enthalpy 0.246338 Eh
Thermal correction to Gibbs Free Energy 0.158086 Eh
Sum of electronic and zero-point Energies -1748.876868 Eh
Sum of electronic and thermal Energies -1748.850461 Eh
Sum of electronic and thermal Enthalpies -1748.849517 Eh
Sum of electronic and thermal Free Energies -1748.937769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4283 -1.0905 -1.3216 3.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4112 -190.0344 -156.1552 -2.9077 4.3207 14.4520

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