GENERAL INFO

Title: 000087351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 3 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: -1263.50186592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3703 -0.2190 -3.8936 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7858 -96.8096 -109.1409 0.0924 -0.8360 -0.3455

JOB |

Energies

Energy Value Units
SCF Done: -1263.50183357 Eh
Zero-point correction 0.210453 Eh
Thermal correction to Energy 0.227257 Eh
Thermal correction to Enthalpy 0.228201 Eh
Thermal correction to Gibbs Free Energy 0.165467 Eh
Sum of electronic and zero-point Energies -1263.291381 Eh
Sum of electronic and thermal Energies -1263.274576 Eh
Sum of electronic and thermal Enthalpies -1263.273632 Eh
Sum of electronic and thermal Free Energies -1263.336366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3918 3.8372 -0.6489 4.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6521 -107.8929 -97.2651 -2.3049 0.4576 2.2788

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