GENERAL INFO

Title: 000075922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 F 11 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: -1911.38799956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1842 2.3364 -0.4918 2.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1086 -116.4804 -126.2826 9.6400 -1.1620 -2.0383

JOB |

Energies

Energy Value Units
SCF Done: -1911.38798175 Eh
Zero-point correction 0.074952 Eh
Thermal correction to Energy 0.096628 Eh
Thermal correction to Enthalpy 0.097572 Eh
Thermal correction to Gibbs Free Energy 0.022935 Eh
Sum of electronic and zero-point Energies -1911.313030 Eh
Sum of electronic and thermal Energies -1911.291354 Eh
Sum of electronic and thermal Enthalpies -1911.290410 Eh
Sum of electronic and thermal Free Energies -1911.365047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1536 -2.4025 -0.0381 2.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5990 -116.4139 -126.6844 9.5517 -0.6914 -0.0864

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