GENERAL INFO

Title: 000215658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrO2S
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: -1141.43963588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3603 0.4145 2.5653 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9064 -120.3715 -133.0414 -0.2921 -4.5883 2.0391

JOB |

Energies

Energy Value Units
SCF Done: -1141.43963595 Eh
Zero-point correction 0.257831 Eh
Thermal correction to Energy 0.277426 Eh
Thermal correction to Enthalpy 0.278370 Eh
Thermal correction to Gibbs Free Energy 0.207278 Eh
Sum of electronic and zero-point Energies -1141.181805 Eh
Sum of electronic and thermal Energies -1141.162210 Eh
Sum of electronic and thermal Enthalpies -1141.161266 Eh
Sum of electronic and thermal Free Energies -1141.232357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2720 -0.8213 2.5816 4.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8576 -119.9292 -132.5744 -1.6745 6.9539 -1.1363

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