GENERAL INFO

Title: 000121689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 3 S 2
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: -1179.44236329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6109 0.6356 2.3428 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1686 -77.5789 -71.8098 11.7795 15.8448 0.0350

JOB |

Energies

Energy Value Units
SCF Done: -1179.44233422 Eh
Zero-point correction 0.141703 Eh
Thermal correction to Energy 0.154452 Eh
Thermal correction to Enthalpy 0.155396 Eh
Thermal correction to Gibbs Free Energy 0.101879 Eh
Sum of electronic and zero-point Energies -1179.300631 Eh
Sum of electronic and thermal Energies -1179.287882 Eh
Sum of electronic and thermal Enthalpies -1179.286938 Eh
Sum of electronic and thermal Free Energies -1179.340455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8128 0.2485 2.2679 2.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6421 -76.6547 -67.9619 6.1648 -18.2388 1.7465

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