GENERAL INFO

Title: 000225972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O2S4
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: -1937.23032433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7445 4.4278 -2.7770 5.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4795 -89.2470 -95.0269 7.6866 14.2091 2.3108

JOB |

Energies

Energy Value Units
SCF Done: -1937.23034737 Eh
Zero-point correction 0.125575 Eh
Thermal correction to Energy 0.140099 Eh
Thermal correction to Enthalpy 0.141043 Eh
Thermal correction to Gibbs Free Energy 0.080428 Eh
Sum of electronic and zero-point Energies -1937.104772 Eh
Sum of electronic and thermal Energies -1937.090249 Eh
Sum of electronic and thermal Enthalpies -1937.089305 Eh
Sum of electronic and thermal Free Energies -1937.149919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2855 4.2270 -2.6973 5.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0941 -90.1953 -97.5233 8.6344 13.4577 2.0308

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