GENERAL INFO

Title: 000231735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16F2O6S2
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: -2064.45071903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3335 -196.2932 -156.6425 -24.0371 -0.0624 -0.1032

JOB |

Energies

Energy Value Units
SCF Done: -2064.45072710 Eh
Zero-point correction 0.294150 Eh
Thermal correction to Energy 0.320769 Eh
Thermal correction to Enthalpy 0.321714 Eh
Thermal correction to Gibbs Free Energy 0.230383 Eh
Sum of electronic and zero-point Energies -2064.156577 Eh
Sum of electronic and thermal Energies -2064.129958 Eh
Sum of electronic and thermal Enthalpies -2064.129014 Eh
Sum of electronic and thermal Free Energies -2064.220344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4371 -195.1904 -156.6421 25.0233 0.0021 -0.0040

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