GENERAL INFO

Title: 000232159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6O2S2
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: -1063.93106562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4999 2.3320 -0.9293 3.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3756 -60.3729 -60.3721 0.9547 2.1959 0.3459

JOB |

Energies

Energy Value Units
SCF Done: -1063.93101593 Eh
Zero-point correction 0.090575 Eh
Thermal correction to Energy 0.098777 Eh
Thermal correction to Enthalpy 0.099721 Eh
Thermal correction to Gibbs Free Energy 0.057604 Eh
Sum of electronic and zero-point Energies -1063.840441 Eh
Sum of electronic and thermal Energies -1063.832239 Eh
Sum of electronic and thermal Enthalpies -1063.831295 Eh
Sum of electronic and thermal Free Energies -1063.873412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3573 0.0799 -1.1287 3.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3714 -58.9800 -59.2979 -3.7102 2.9004 -1.3540

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