GENERAL INFO

Title: 000087792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56915
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: -678.534394737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8192 2.6716 0.0005 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1670 -60.3946 -64.5636 -4.2103 0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -678.534348643 Eh
Zero-point correction 0.064233 Eh
Thermal correction to Energy 0.071867 Eh
Thermal correction to Enthalpy 0.072812 Eh
Thermal correction to Gibbs Free Energy 0.030218 Eh
Sum of electronic and zero-point Energies -678.470116 Eh
Sum of electronic and thermal Energies -678.462481 Eh
Sum of electronic and thermal Enthalpies -678.461537 Eh
Sum of electronic and thermal Free Energies -678.504131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9560 3.0876 -0.0005 3.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9536 -63.7367 -64.5636 8.2350 0.0007 0.0002

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