GENERAL INFO

Title: 000069612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 1 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: -725.730015797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4259 -0.6775 -1.0545 5.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4269 -46.0700 -44.9416 -0.6465 -1.3733 2.0263

JOB |

Energies

Energy Value Units
SCF Done: -725.730008536 Eh
Zero-point correction 0.049959 Eh
Thermal correction to Energy 0.057122 Eh
Thermal correction to Enthalpy 0.058066 Eh
Thermal correction to Gibbs Free Energy 0.018566 Eh
Sum of electronic and zero-point Energies -725.680049 Eh
Sum of electronic and thermal Energies -725.672886 Eh
Sum of electronic and thermal Enthalpies -725.671942 Eh
Sum of electronic and thermal Free Energies -725.711443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3418 -1.2542 0.9508 5.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4514 -43.6519 -47.1003 -1.6501 1.4535 -1.3292

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