GENERAL INFO

Title: 000099822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -716.663782206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1885 2.4666 0.4707 4.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7270 -63.1947 -62.1651 -0.2841 -2.3430 -6.9641

JOB |

Energies

Energy Value Units
SCF Done: -716.663767650 Eh
Zero-point correction 0.083668 Eh
Thermal correction to Energy 0.092359 Eh
Thermal correction to Enthalpy 0.093303 Eh
Thermal correction to Gibbs Free Energy 0.048106 Eh
Sum of electronic and zero-point Energies -716.580100 Eh
Sum of electronic and thermal Energies -716.571409 Eh
Sum of electronic and thermal Enthalpies -716.570465 Eh
Sum of electronic and thermal Free Energies -716.615661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0195 2.5924 0.9868 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2695 -59.0656 -66.5800 4.0887 -2.2605 -5.9516

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