GENERAL INFO

Title: 000085546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 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: -753.702862162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2424 2.3745 0.0571 2.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7904 -67.0142 -69.9402 -6.6023 -0.6999 0.5933

JOB |

Energies

Energy Value Units
SCF Done: -753.702869560 Eh
Zero-point correction 0.069010 Eh
Thermal correction to Energy 0.077544 Eh
Thermal correction to Enthalpy 0.078488 Eh
Thermal correction to Gibbs Free Energy 0.033403 Eh
Sum of electronic and zero-point Energies -753.633859 Eh
Sum of electronic and thermal Energies -753.625326 Eh
Sum of electronic and thermal Enthalpies -753.624381 Eh
Sum of electronic and thermal Free Energies -753.669466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4925 -0.9858 -0.0063 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2103 -59.0864 -70.0036 5.9227 0.0292 -0.0196

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