GENERAL INFO

Title: 000019001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 2 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: -1104.42424191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2333 1.9178 -0.9940 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8862 -64.2467 -61.4395 0.8873 -6.7436 -0.4517

JOB |

Energies

Energy Value Units
SCF Done: -1104.42416554 Eh
Zero-point correction 0.136020 Eh
Thermal correction to Energy 0.146880 Eh
Thermal correction to Enthalpy 0.147824 Eh
Thermal correction to Gibbs Free Energy 0.098739 Eh
Sum of electronic and zero-point Energies -1104.288145 Eh
Sum of electronic and thermal Energies -1104.277286 Eh
Sum of electronic and thermal Enthalpies -1104.276341 Eh
Sum of electronic and thermal Free Energies -1104.325427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1472 -1.7917 1.3531 3.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4305 -65.2176 -61.1243 -0.8982 6.7698 0.5854

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