GENERAL INFO

Title: 000047649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1 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: -1104.19412019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0200 -1.4873 -1.4635 2.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5800 -61.6825 -70.0096 -6.3885 -4.0311 0.0593

JOB |

Energies

Energy Value Units
SCF Done: -1104.19407331 Eh
Zero-point correction 0.124975 Eh
Thermal correction to Energy 0.135779 Eh
Thermal correction to Enthalpy 0.136723 Eh
Thermal correction to Gibbs Free Energy 0.086608 Eh
Sum of electronic and zero-point Energies -1104.069099 Eh
Sum of electronic and thermal Energies -1104.058294 Eh
Sum of electronic and thermal Enthalpies -1104.057350 Eh
Sum of electronic and thermal Free Energies -1104.107466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0136 1.7252 -1.1789 2.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5286 -61.6775 -69.6029 -6.0530 2.1411 1.2285

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