GENERAL INFO

Title: 000038381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1381.68180784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2998 0.7446 -0.2386 0.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8440 -112.9120 -109.3146 -6.1118 -4.9079 4.6138

JOB |

Energies

Energy Value Units
SCF Done: -1381.68172645 Eh
Zero-point correction 0.311941 Eh
Thermal correction to Energy 0.334468 Eh
Thermal correction to Enthalpy 0.335412 Eh
Thermal correction to Gibbs Free Energy 0.254828 Eh
Sum of electronic and zero-point Energies -1381.369786 Eh
Sum of electronic and thermal Energies -1381.347259 Eh
Sum of electronic and thermal Enthalpies -1381.346315 Eh
Sum of electronic and thermal Free Energies -1381.426899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4407 -0.2222 0.6773 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3009 -110.0410 -115.5208 3.9931 1.7448 2.0870

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