GENERAL INFO

Title: 000160613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 5 O 2 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: -1123.57603253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2200 0.0938 1.5732 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1000 -67.9472 -63.3534 -0.1259 -1.7821 1.5109

JOB |

Energies

Energy Value Units
SCF Done: -1123.57603568 Eh
Zero-point correction 0.040482 Eh
Thermal correction to Energy 0.051488 Eh
Thermal correction to Enthalpy 0.052432 Eh
Thermal correction to Gibbs Free Energy 0.001973 Eh
Sum of electronic and zero-point Energies -1123.535553 Eh
Sum of electronic and thermal Energies -1123.524548 Eh
Sum of electronic and thermal Enthalpies -1123.523603 Eh
Sum of electronic and thermal Free Energies -1123.574062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0800 -0.8208 -1.5526 2.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7340 -67.8913 -63.1172 -0.7978 -1.1301 1.8095

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