GENERAL INFO

Title: 000184715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 2 Si 1 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: -1767.65043833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4636 -3.2880 0.9256 3.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3649 -171.8147 -176.5608 7.2499 6.9315 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -1767.65043289 Eh
Zero-point correction 0.449895 Eh
Thermal correction to Energy 0.479291 Eh
Thermal correction to Enthalpy 0.480235 Eh
Thermal correction to Gibbs Free Energy 0.384720 Eh
Sum of electronic and zero-point Energies -1767.200538 Eh
Sum of electronic and thermal Energies -1767.171142 Eh
Sum of electronic and thermal Enthalpies -1767.170198 Eh
Sum of electronic and thermal Free Energies -1767.265713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 3.0232 1.2164 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1510 -169.8172 -174.4340 9.9554 -8.5222 -3.0921

Report data Creative Commons License
This HTML file Creative Commons License