GENERAL INFO

Title: 000286837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FO4S
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: -1145.96574520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7094 3.1121 1.7006 3.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3863 -102.8386 -100.2218 8.8614 8.0462 -3.3273

JOB |

Energies

Energy Value Units
SCF Done: -1145.96571791 Eh
Zero-point correction 0.165540 Eh
Thermal correction to Energy 0.180398 Eh
Thermal correction to Enthalpy 0.181343 Eh
Thermal correction to Gibbs Free Energy 0.122343 Eh
Sum of electronic and zero-point Energies -1145.800178 Eh
Sum of electronic and thermal Energies -1145.785319 Eh
Sum of electronic and thermal Enthalpies -1145.784375 Eh
Sum of electronic and thermal Free Energies -1145.843374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3575 -3.4461 -1.3334 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2087 -100.7290 -98.5212 14.6395 2.0007 -1.4607

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