GENERAL INFO

Title: 000291478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16BrNO2S
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: -1196.57182762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5827 2.9889 0.9200 3.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3431 -140.5788 -136.8277 21.5741 5.2046 -6.8723

JOB |

Energies

Energy Value Units
SCF Done: -1196.57178850 Eh
Zero-point correction 0.272245 Eh
Thermal correction to Energy 0.293325 Eh
Thermal correction to Enthalpy 0.294269 Eh
Thermal correction to Gibbs Free Energy 0.220429 Eh
Sum of electronic and zero-point Energies -1196.299544 Eh
Sum of electronic and thermal Energies -1196.278464 Eh
Sum of electronic and thermal Enthalpies -1196.277519 Eh
Sum of electronic and thermal Free Energies -1196.351360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5228 -2.6656 -0.8329 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6303 -126.2533 -136.4468 -26.8460 -7.3097 -4.8385

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