GENERAL INFO

Title: 000147411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 6 S 2
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: -1718.69947620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 3.4385 0.2370 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6081 -127.1034 -145.1545 16.1968 -38.0220 4.8450

JOB |

Energies

Energy Value Units
SCF Done: -1718.69947212 Eh
Zero-point correction 0.374568 Eh
Thermal correction to Energy 0.402326 Eh
Thermal correction to Enthalpy 0.403271 Eh
Thermal correction to Gibbs Free Energy 0.307605 Eh
Sum of electronic and zero-point Energies -1718.324904 Eh
Sum of electronic and thermal Energies -1718.297146 Eh
Sum of electronic and thermal Enthalpies -1718.296202 Eh
Sum of electronic and thermal Free Energies -1718.391867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9218 3.4481 0.1770 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0588 -127.3389 -145.1176 14.9196 -38.1924 4.1890

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