GENERAL INFO

Title: 000242871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10F2O6S2
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: -1642.26585031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -4.2377 -0.9573 4.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0473 -91.8465 -106.8009 0.0063 0.0082 17.2272

JOB |

Energies

Energy Value Units
SCF Done: -1642.26578203 Eh
Zero-point correction 0.161940 Eh
Thermal correction to Energy 0.181146 Eh
Thermal correction to Enthalpy 0.182091 Eh
Thermal correction to Gibbs Free Energy 0.111695 Eh
Sum of electronic and zero-point Energies -1642.103842 Eh
Sum of electronic and thermal Energies -1642.084636 Eh
Sum of electronic and thermal Enthalpies -1642.083691 Eh
Sum of electronic and thermal Free Energies -1642.154087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -1.8387 3.9359 4.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0500 -98.9415 -99.4348 -0.0028 0.0140 -18.8427

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