GENERAL INFO

Title: 000086450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 O 4 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: -1136.92320309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0371 3.4648 4.4115 5.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0631 -115.7421 -122.8650 9.3765 4.4932 -7.6229

JOB |

Energies

Energy Value Units
SCF Done: -1136.92318892 Eh
Zero-point correction 0.197137 Eh
Thermal correction to Energy 0.215076 Eh
Thermal correction to Enthalpy 0.216021 Eh
Thermal correction to Gibbs Free Energy 0.148675 Eh
Sum of electronic and zero-point Energies -1136.726052 Eh
Sum of electronic and thermal Energies -1136.708113 Eh
Sum of electronic and thermal Enthalpies -1136.707168 Eh
Sum of electronic and thermal Free Energies -1136.774514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3110 4.1462 -4.0871 5.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6374 -115.9250 -119.7782 -15.0072 8.7569 6.8652

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