GENERAL INFO

Title: 000242799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O2S2
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: -1179.34957454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0251 0.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0876 -80.1103 -74.9928 15.0094 0.0034 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1179.34960672 Eh
Zero-point correction 0.125539 Eh
Thermal correction to Energy 0.137006 Eh
Thermal correction to Enthalpy 0.137950 Eh
Thermal correction to Gibbs Free Energy 0.085844 Eh
Sum of electronic and zero-point Energies -1179.224067 Eh
Sum of electronic and thermal Energies -1179.212601 Eh
Sum of electronic and thermal Enthalpies -1179.211657 Eh
Sum of electronic and thermal Free Energies -1179.263763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0251 0.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3954 -81.8017 -74.9930 -13.0367 -0.0033 -0.0015

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