GENERAL INFO

Title: 000299187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23BrO3S
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: -1411.47559477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3470 -1.9602 3.0613 4.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0157 -158.2113 -176.9583 -1.9916 0.0884 4.4786

JOB |

Energies

Energy Value Units
SCF Done: -1411.47552745 Eh
Zero-point correction 0.373875 Eh
Thermal correction to Energy 0.402286 Eh
Thermal correction to Enthalpy 0.403231 Eh
Thermal correction to Gibbs Free Energy 0.310260 Eh
Sum of electronic and zero-point Energies -1411.101653 Eh
Sum of electronic and thermal Energies -1411.073241 Eh
Sum of electronic and thermal Enthalpies -1411.072297 Eh
Sum of electronic and thermal Free Energies -1411.165267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9700 -2.8750 -2.7083 4.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3123 -160.7795 -174.7827 -3.3097 -4.2568 -7.5111

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