GENERAL INFO

Title: 000143520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Si 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: -1626.48648429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 0.4648 0.0109 0.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7604 -103.7075 -130.7754 -0.1047 6.5135 0.2426

JOB |

Energies

Energy Value Units
SCF Done: -1626.48642605 Eh
Zero-point correction 0.238151 Eh
Thermal correction to Energy 0.253830 Eh
Thermal correction to Enthalpy 0.254774 Eh
Thermal correction to Gibbs Free Energy 0.193582 Eh
Sum of electronic and zero-point Energies -1626.248275 Eh
Sum of electronic and thermal Energies -1626.232596 Eh
Sum of electronic and thermal Enthalpies -1626.231652 Eh
Sum of electronic and thermal Free Energies -1626.292844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 -0.4672 0.0144 0.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2122 -103.3675 -132.3208 0.1517 -2.7621 0.0467

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