GENERAL INFO

Title: 000269659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7FO4S
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: -1144.83823689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5630 0.4521 -0.5857 5.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9347 -91.2939 -99.6661 -9.9906 -0.7685 -0.4016

JOB |

Energies

Energy Value Units
SCF Done: -1144.83822888 Eh
Zero-point correction 0.143932 Eh
Thermal correction to Energy 0.158648 Eh
Thermal correction to Enthalpy 0.159593 Eh
Thermal correction to Gibbs Free Energy 0.099877 Eh
Sum of electronic and zero-point Energies -1144.694297 Eh
Sum of electronic and thermal Energies -1144.679581 Eh
Sum of electronic and thermal Enthalpies -1144.678636 Eh
Sum of electronic and thermal Free Energies -1144.738352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5582 -0.4750 -0.6122 5.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1012 -91.3465 -99.6968 -10.0117 1.3182 -0.0273

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