GENERAL INFO

Title: 000186019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4 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: -1566.36207545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0010 2.3477 2.0235 5.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2014 -124.8962 -126.7637 5.9695 8.0501 3.0919

JOB |

Energies

Energy Value Units
SCF Done: -1566.36198486 Eh
Zero-point correction 0.325678 Eh
Thermal correction to Energy 0.349233 Eh
Thermal correction to Enthalpy 0.350177 Eh
Thermal correction to Gibbs Free Energy 0.268508 Eh
Sum of electronic and zero-point Energies -1566.036306 Eh
Sum of electronic and thermal Energies -1566.012752 Eh
Sum of electronic and thermal Enthalpies -1566.011808 Eh
Sum of electronic and thermal Free Energies -1566.093477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5785 3.3453 -1.5665 5.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9413 -123.7425 -127.4176 -6.0433 6.3352 -2.5583

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