GENERAL INFO

Title: 000229052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O2S2
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: -1104.31071613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 4.1981 -1.5845 4.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2966 -69.7434 -71.7106 7.8897 -2.1021 1.5249

JOB |

Energies

Energy Value Units
SCF Done: -1104.31064823 Eh
Zero-point correction 0.138113 Eh
Thermal correction to Energy 0.149881 Eh
Thermal correction to Enthalpy 0.150825 Eh
Thermal correction to Gibbs Free Energy 0.099203 Eh
Sum of electronic and zero-point Energies -1104.172536 Eh
Sum of electronic and thermal Energies -1104.160767 Eh
Sum of electronic and thermal Enthalpies -1104.159823 Eh
Sum of electronic and thermal Free Energies -1104.211445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2339 3.8011 -2.3769 4.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8492 -68.9333 -68.6968 -6.2886 6.0607 -1.7051

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