GENERAL INFO

Title: 000141935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1575.04619685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0684 2.4007 -0.2864 2.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2860 -153.7720 -148.5377 0.0684 0.8952 0.6771

JOB |

Energies

Energy Value Units
SCF Done: -1575.04566216 Eh
Zero-point correction 0.458704 Eh
Thermal correction to Energy 0.476770 Eh
Thermal correction to Enthalpy 0.477714 Eh
Thermal correction to Gibbs Free Energy 0.412713 Eh
Sum of electronic and zero-point Energies -1574.586958 Eh
Sum of electronic and thermal Energies -1574.568893 Eh
Sum of electronic and thermal Enthalpies -1574.567948 Eh
Sum of electronic and thermal Free Energies -1574.632949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 2.4169 -0.0614 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2745 -153.1603 -148.4742 0.0739 0.7673 0.1167

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