GENERAL INFO

Title: 000145342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1255.02048112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 1.6883 0.4326 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7827 -94.5864 -86.0645 0.0456 -0.0081 -1.6886

JOB |

Energies

Energy Value Units
SCF Done: -1255.02046929 Eh
Zero-point correction 0.246509 Eh
Thermal correction to Energy 0.264548 Eh
Thermal correction to Enthalpy 0.265492 Eh
Thermal correction to Gibbs Free Energy 0.201939 Eh
Sum of electronic and zero-point Energies -1254.773961 Eh
Sum of electronic and thermal Energies -1254.755922 Eh
Sum of electronic and thermal Enthalpies -1254.754977 Eh
Sum of electronic and thermal Free Energies -1254.818530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.6296 0.6191 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7788 -93.6033 -86.6042 -0.0102 -0.0209 -2.5754

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