GENERAL INFO

Title: 000284417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO3S
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: -1215.19426394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1370 -1.8470 -1.2883 4.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1518 -137.8387 -132.5441 -8.6616 -0.8229 -2.2399

JOB |

Energies

Energy Value Units
SCF Done: -1215.19432969 Eh
Zero-point correction 0.238779 Eh
Thermal correction to Energy 0.258314 Eh
Thermal correction to Enthalpy 0.259258 Eh
Thermal correction to Gibbs Free Energy 0.185078 Eh
Sum of electronic and zero-point Energies -1214.955550 Eh
Sum of electronic and thermal Energies -1214.936016 Eh
Sum of electronic and thermal Enthalpies -1214.935072 Eh
Sum of electronic and thermal Free Energies -1215.009252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8894 -2.5919 -0.5874 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9533 -140.1963 -131.8849 -3.6000 1.5712 -0.0964

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