GENERAL INFO

Title: 000230254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O6S4
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: -2587.43443462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4472 -8.5406 -0.1095 8.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7582 -195.0494 -162.4305 -12.6052 -5.0959 9.1261

JOB |

Energies

Energy Value Units
SCF Done: -2587.43440492 Eh
Zero-point correction 0.324237 Eh
Thermal correction to Energy 0.353839 Eh
Thermal correction to Enthalpy 0.354783 Eh
Thermal correction to Gibbs Free Energy 0.257336 Eh
Sum of electronic and zero-point Energies -2587.110168 Eh
Sum of electronic and thermal Energies -2587.080566 Eh
Sum of electronic and thermal Enthalpies -2587.079621 Eh
Sum of electronic and thermal Free Energies -2587.177069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 8.6345 0.6789 8.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1715 -193.4683 -159.6690 7.4662 5.0377 8.2364

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