GENERAL INFO

Title: 000222491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11FO2S
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: -882.794683978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1463 0.3822 0.5824 7.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7690 -69.1675 -70.6782 -0.3244 0.1385 -0.4694

JOB |

Energies

Energy Value Units
SCF Done: -882.794682829 Eh
Zero-point correction 0.166392 Eh
Thermal correction to Energy 0.177356 Eh
Thermal correction to Enthalpy 0.178300 Eh
Thermal correction to Gibbs Free Energy 0.129116 Eh
Sum of electronic and zero-point Energies -882.628291 Eh
Sum of electronic and thermal Energies -882.617327 Eh
Sum of electronic and thermal Enthalpies -882.616382 Eh
Sum of electronic and thermal Free Energies -882.665567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1472 0.3793 -0.5737 7.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6691 -69.1445 -70.7008 0.4520 0.0309 0.4402

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