GENERAL INFO

Title: 000145502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 Si 4 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: -2578.94945843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0001 -0.0001 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5194 -183.2363 -177.1095 -0.0027 0.0019 6.7719

JOB |

Energies

Energy Value Units
SCF Done: -2578.94952324 Eh
Zero-point correction 0.388772 Eh
Thermal correction to Energy 0.420464 Eh
Thermal correction to Enthalpy 0.421408 Eh
Thermal correction to Gibbs Free Energy 0.327785 Eh
Sum of electronic and zero-point Energies -2578.560751 Eh
Sum of electronic and thermal Energies -2578.529059 Eh
Sum of electronic and thermal Enthalpies -2578.528115 Eh
Sum of electronic and thermal Free Energies -2578.621738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0001 0.0001 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5197 -185.3091 -175.0346 0.0001 0.0005 -5.3716

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