GENERAL INFO

Title: 000078428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 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: -678.532080246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7208 -0.0357 0.0000 2.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4913 -56.3565 -64.5001 -4.4754 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -678.532068378 Eh
Zero-point correction 0.064287 Eh
Thermal correction to Energy 0.071980 Eh
Thermal correction to Enthalpy 0.072924 Eh
Thermal correction to Gibbs Free Energy 0.030266 Eh
Sum of electronic and zero-point Energies -678.467782 Eh
Sum of electronic and thermal Energies -678.460088 Eh
Sum of electronic and thermal Enthalpies -678.459144 Eh
Sum of electronic and thermal Free Energies -678.501803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7173 0.1438 0.0000 2.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8121 -55.9706 -64.5001 -4.2161 0.0003 0.0000

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