GENERAL INFO

Title: 000256275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20F2O6S2
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: -1838.52209855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0262 -4.1002 4.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6071 -160.6102 -143.4656 -12.8193 -0.1494 -0.1270

JOB |

Energies

Energy Value Units
SCF Done: -1838.52210219 Eh
Zero-point correction 0.305034 Eh
Thermal correction to Energy 0.331490 Eh
Thermal correction to Enthalpy 0.332434 Eh
Thermal correction to Gibbs Free Energy 0.239274 Eh
Sum of electronic and zero-point Energies -1838.217068 Eh
Sum of electronic and thermal Energies -1838.190612 Eh
Sum of electronic and thermal Enthalpies -1838.189668 Eh
Sum of electronic and thermal Free Energies -1838.282828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0096 4.1003 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9551 -160.2614 -143.2374 13.8016 -0.0625 -0.0287

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