GENERAL INFO

Title: 000093229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59422
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: -1179.44290964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6294 -1.5512 1.6740 2.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8502 -68.9686 -76.6207 -13.5206 0.8610 -1.6849

JOB |

Energies

Energy Value Units
SCF Done: -1179.44286461 Eh
Zero-point correction 0.141919 Eh
Thermal correction to Energy 0.154727 Eh
Thermal correction to Enthalpy 0.155671 Eh
Thermal correction to Gibbs Free Energy 0.101851 Eh
Sum of electronic and zero-point Energies -1179.300945 Eh
Sum of electronic and thermal Energies -1179.288138 Eh
Sum of electronic and thermal Enthalpies -1179.287194 Eh
Sum of electronic and thermal Free Energies -1179.341013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7457 -1.2524 -1.8653 2.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3283 -67.7665 -76.6538 13.9917 1.2755 1.7443

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