GENERAL INFO

Title: 000205579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20SiS
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: -1003.70880910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2839 -0.8468 0.1906 2.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4034 -79.4954 -80.3211 -3.7758 0.3329 1.9663

JOB |

Energies

Energy Value Units
SCF Done: -1003.70881410 Eh
Zero-point correction 0.258858 Eh
Thermal correction to Energy 0.275283 Eh
Thermal correction to Enthalpy 0.276227 Eh
Thermal correction to Gibbs Free Energy 0.212311 Eh
Sum of electronic and zero-point Energies -1003.449957 Eh
Sum of electronic and thermal Energies -1003.433531 Eh
Sum of electronic and thermal Enthalpies -1003.432587 Eh
Sum of electronic and thermal Free Energies -1003.496503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2973 -0.8269 0.0850 2.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0918 -79.4338 -80.3202 -3.5105 -0.3518 1.7645

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