GENERAL INFO

Title: 000140394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1378.60407741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.1759 -4.3415 6.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1238 -120.4437 -131.8218 0.0008 -0.0008 7.1276

JOB |

Energies

Energy Value Units
SCF Done: -1378.60406426 Eh
Zero-point correction 0.238723 Eh
Thermal correction to Energy 0.256600 Eh
Thermal correction to Enthalpy 0.257544 Eh
Thermal correction to Gibbs Free Energy 0.194104 Eh
Sum of electronic and zero-point Energies -1378.365341 Eh
Sum of electronic and thermal Energies -1378.347465 Eh
Sum of electronic and thermal Enthalpies -1378.346520 Eh
Sum of electronic and thermal Free Energies -1378.409960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.2648 -4.2335 6.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1239 -121.2783 -130.0791 0.0001 0.0000 6.6747

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