GENERAL INFO

Title: 000144343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 Si 2 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: -1922.97907466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3788 -2.1071 -0.8725 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7498 -139.5021 -145.1508 2.6217 -6.5901 -4.1854

JOB |

Energies

Energy Value Units
SCF Done: -1922.97907713 Eh
Zero-point correction 0.356411 Eh
Thermal correction to Energy 0.383526 Eh
Thermal correction to Enthalpy 0.384470 Eh
Thermal correction to Gibbs Free Energy 0.294412 Eh
Sum of electronic and zero-point Energies -1922.622666 Eh
Sum of electronic and thermal Energies -1922.595551 Eh
Sum of electronic and thermal Enthalpies -1922.594607 Eh
Sum of electronic and thermal Free Energies -1922.684665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3914 2.1085 0.8484 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8007 -139.7246 -145.0258 -2.4610 6.7624 -4.2729

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