GENERAL INFO

Title: 000233665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21BrO3S
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: -1334.27811904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4533 1.7764 1.2013 2.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5743 -154.6237 -150.5363 -5.9132 0.0675 -2.6442

JOB |

Energies

Energy Value Units
SCF Done: -1334.27809398 Eh
Zero-point correction 0.343630 Eh
Thermal correction to Energy 0.369038 Eh
Thermal correction to Enthalpy 0.369982 Eh
Thermal correction to Gibbs Free Energy 0.282681 Eh
Sum of electronic and zero-point Energies -1333.934464 Eh
Sum of electronic and thermal Energies -1333.909056 Eh
Sum of electronic and thermal Enthalpies -1333.908112 Eh
Sum of electronic and thermal Free Energies -1333.995413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 -1.2272 1.7546 2.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4852 -151.6921 -152.6071 -4.9432 2.5976 2.6629

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