GENERAL INFO

Title: 000043579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1182.69791847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4071 -2.2102 1.0397 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6276 -81.5532 -81.9671 5.2038 1.0629 5.3361

JOB |

Energies

Energy Value Units
SCF Done: -1182.69793212 Eh
Zero-point correction 0.181088 Eh
Thermal correction to Energy 0.194697 Eh
Thermal correction to Enthalpy 0.195641 Eh
Thermal correction to Gibbs Free Energy 0.137690 Eh
Sum of electronic and zero-point Energies -1182.516844 Eh
Sum of electronic and thermal Energies -1182.503235 Eh
Sum of electronic and thermal Enthalpies -1182.502291 Eh
Sum of electronic and thermal Free Energies -1182.560242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4751 2.3956 -0.4059 2.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5321 -83.4179 -79.1252 -4.0165 -2.5822 4.2235

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