GENERAL INFO

Title: 000195437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 4 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: -1534.87603128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7625 4.2222 3.2891 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5944 -131.5469 -154.6782 -10.2496 -8.0488 1.8253

JOB |

Energies

Energy Value Units
SCF Done: -1534.87590550 Eh
Zero-point correction 0.353465 Eh
Thermal correction to Energy 0.378218 Eh
Thermal correction to Enthalpy 0.379162 Eh
Thermal correction to Gibbs Free Energy 0.298811 Eh
Sum of electronic and zero-point Energies -1534.522441 Eh
Sum of electronic and thermal Energies -1534.497688 Eh
Sum of electronic and thermal Enthalpies -1534.496743 Eh
Sum of electronic and thermal Free Energies -1534.577095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3830 4.8575 1.1133 6.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2351 -130.6461 -151.5544 -12.1851 -3.9659 -6.3457

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