GENERAL INFO

Title: 000248389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13FO3S
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: -959.103383795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5659 4.9871 -0.7438 5.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6676 -78.6223 -77.9903 -3.2938 14.1856 -2.9803

JOB |

Energies

Energy Value Units
SCF Done: -959.103384753 Eh
Zero-point correction 0.189423 Eh
Thermal correction to Energy 0.204043 Eh
Thermal correction to Enthalpy 0.204987 Eh
Thermal correction to Gibbs Free Energy 0.144571 Eh
Sum of electronic and zero-point Energies -958.913962 Eh
Sum of electronic and thermal Energies -958.899342 Eh
Sum of electronic and thermal Enthalpies -958.898398 Eh
Sum of electronic and thermal Free Energies -958.958813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5735 -5.0259 -0.3949 5.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5899 -78.0456 -78.1850 -2.9187 -13.8762 3.0589

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