GENERAL INFO

Title: 000009759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 F 1 O 1 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: -807.794136490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 -0.3442 1.8881 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9283 -65.8631 -61.8260 -13.4069 5.7293 -0.5106

JOB |

Energies

Energy Value Units
SCF Done: -807.794137118 Eh
Zero-point correction 0.160471 Eh
Thermal correction to Energy 0.170529 Eh
Thermal correction to Enthalpy 0.171473 Eh
Thermal correction to Gibbs Free Energy 0.123375 Eh
Sum of electronic and zero-point Energies -807.633666 Eh
Sum of electronic and thermal Energies -807.623608 Eh
Sum of electronic and thermal Enthalpies -807.622664 Eh
Sum of electronic and thermal Free Energies -807.670762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2744 0.2218 -1.9053 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4148 -66.5102 -61.7639 12.7581 -6.8003 -0.3478

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