GENERAL INFO

Title: 000132623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 F 1 O 3 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: -841.354574553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0712 -0.7654 1.9188 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1844 -59.5409 -58.1460 -11.5610 -2.8892 2.0529

JOB |

Energies

Energy Value Units
SCF Done: -841.354551761 Eh
Zero-point correction 0.105343 Eh
Thermal correction to Energy 0.115733 Eh
Thermal correction to Enthalpy 0.116677 Eh
Thermal correction to Gibbs Free Energy 0.067215 Eh
Sum of electronic and zero-point Energies -841.249209 Eh
Sum of electronic and thermal Energies -841.238819 Eh
Sum of electronic and thermal Enthalpies -841.237875 Eh
Sum of electronic and thermal Free Energies -841.287337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9663 0.1895 -2.1580 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3410 -58.8122 -59.6436 11.9591 -0.6160 1.5131

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