GENERAL INFO

Title: 000238875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8OS2
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: -1066.11770699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6907 -0.7795 3.5485 3.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5821 -59.6564 -69.6454 -4.3636 6.4228 -0.9779

JOB |

Energies

Energy Value Units
SCF Done: -1066.11773110 Eh
Zero-point correction 0.118840 Eh
Thermal correction to Energy 0.129017 Eh
Thermal correction to Enthalpy 0.129961 Eh
Thermal correction to Gibbs Free Energy 0.081853 Eh
Sum of electronic and zero-point Energies -1065.998891 Eh
Sum of electronic and thermal Energies -1065.988714 Eh
Sum of electronic and thermal Enthalpies -1065.987770 Eh
Sum of electronic and thermal Free Energies -1066.035878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6768 -3.6272 0.2488 3.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2722 -65.6387 -61.8188 -7.2283 -0.8720 -0.0268

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