GENERAL INFO

Title: 000162019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 F 1 O 2 S 1
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: -962.477972190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5771 1.7485 0.0286 6.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0734 -85.1847 -85.9017 4.2788 0.1135 0.1109

JOB |

Energies

Energy Value Units
SCF Done: -962.477966673 Eh
Zero-point correction 0.241375 Eh
Thermal correction to Energy 0.257533 Eh
Thermal correction to Enthalpy 0.258477 Eh
Thermal correction to Gibbs Free Energy 0.195275 Eh
Sum of electronic and zero-point Energies -962.236592 Eh
Sum of electronic and thermal Energies -962.220434 Eh
Sum of electronic and thermal Enthalpies -962.219490 Eh
Sum of electronic and thermal Free Energies -962.282691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5726 1.7656 0.0183 6.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9935 -85.1928 -85.9076 -3.8048 0.0232 -0.0847

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