GENERAL INFO

Title: 000142421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1576.08033295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0000 0.9852 0.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1649 -136.2819 -152.0301 -0.0024 0.0082 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1576.08033295 Eh
Zero-point correction 0.463672 Eh
Thermal correction to Energy 0.490178 Eh
Thermal correction to Enthalpy 0.491122 Eh
Thermal correction to Gibbs Free Energy 0.409518 Eh
Sum of electronic and zero-point Energies -1575.616660 Eh
Sum of electronic and thermal Energies -1575.590155 Eh
Sum of electronic and thermal Enthalpies -1575.589211 Eh
Sum of electronic and thermal Free Energies -1575.670815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0000 0.9852 0.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1649 -136.2819 -152.1686 0.0018 -0.0082 0.0002

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