GENERAL INFO

Title: 000144815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Si 2 S 1
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: -1597.50979888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.1978 -1.7366 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6077 -123.7556 -139.0990 -0.0089 0.0098 1.0721

JOB |

Energies

Energy Value Units
SCF Done: -1597.50981162 Eh
Zero-point correction 0.306977 Eh
Thermal correction to Energy 0.328880 Eh
Thermal correction to Enthalpy 0.329824 Eh
Thermal correction to Gibbs Free Energy 0.256822 Eh
Sum of electronic and zero-point Energies -1597.202834 Eh
Sum of electronic and thermal Energies -1597.180931 Eh
Sum of electronic and thermal Enthalpies -1597.179987 Eh
Sum of electronic and thermal Free Energies -1597.252990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.1542 -1.7410 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6079 -123.6243 -138.8132 0.0002 -0.0006 -0.1785

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