GENERAL INFO

Title: 000234455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12F2O6S2
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: -1985.95253165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.5780 0.0031 0.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0849 -145.9321 -169.4945 -0.0106 0.8271 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -1985.95251474 Eh
Zero-point correction 0.238148 Eh
Thermal correction to Energy 0.262220 Eh
Thermal correction to Enthalpy 0.263164 Eh
Thermal correction to Gibbs Free Energy 0.182260 Eh
Sum of electronic and zero-point Energies -1985.714367 Eh
Sum of electronic and thermal Energies -1985.690295 Eh
Sum of electronic and thermal Enthalpies -1985.689351 Eh
Sum of electronic and thermal Free Energies -1985.770254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.5784 0.0006 0.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5980 -145.9906 -168.9800 -0.0246 -3.8116 -0.0215

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