GENERAL INFO

Title: 000086644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1307.71381797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2894 0.8295 0.6338 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0370 -107.3193 -105.1466 -7.6549 -1.4682 -3.3028

JOB |

Energies

Energy Value Units
SCF Done: -1307.71373372 Eh
Zero-point correction 0.328383 Eh
Thermal correction to Energy 0.350113 Eh
Thermal correction to Enthalpy 0.351057 Eh
Thermal correction to Gibbs Free Energy 0.271238 Eh
Sum of electronic and zero-point Energies -1307.385350 Eh
Sum of electronic and thermal Energies -1307.363621 Eh
Sum of electronic and thermal Enthalpies -1307.362677 Eh
Sum of electronic and thermal Free Energies -1307.442495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3888 0.5068 -0.4108 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4003 -102.4064 -107.2978 0.7343 5.6430 1.6668

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