GENERAL INFO

Title: 000240606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O4S2
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: -1410.22048098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4344 -1.7157 -0.0927 5.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1336 -95.5510 -112.4786 16.1875 0.0836 1.7637

JOB |

Energies

Energy Value Units
SCF Done: -1410.22048310 Eh
Zero-point correction 0.232922 Eh
Thermal correction to Energy 0.250633 Eh
Thermal correction to Enthalpy 0.251577 Eh
Thermal correction to Gibbs Free Energy 0.186377 Eh
Sum of electronic and zero-point Energies -1409.987561 Eh
Sum of electronic and thermal Energies -1409.969850 Eh
Sum of electronic and thermal Enthalpies -1409.968906 Eh
Sum of electronic and thermal Free Energies -1410.034106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4515 1.6614 0.0280 5.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6249 -95.8451 -112.7430 15.9306 0.6342 0.3747

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