GENERAL INFO

Title: 000284412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO2S
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: -1100.80545429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 4.8946 3.4496 6.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5742 -127.9016 -122.1093 6.5503 10.2265 -9.2922

JOB |

Energies

Energy Value Units
SCF Done: -1100.80545353 Eh
Zero-point correction 0.208020 Eh
Thermal correction to Energy 0.224963 Eh
Thermal correction to Enthalpy 0.225907 Eh
Thermal correction to Gibbs Free Energy 0.159920 Eh
Sum of electronic and zero-point Energies -1100.597434 Eh
Sum of electronic and thermal Energies -1100.580491 Eh
Sum of electronic and thermal Enthalpies -1100.579546 Eh
Sum of electronic and thermal Free Energies -1100.645533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1366 -0.4726 -5.9610 6.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3105 -115.2812 -133.2292 3.2523 -11.2830 0.9964

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