GENERAL INFO

Title: 000169231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -1075.42536890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4634 -1.7301 -0.3213 1.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1540 -75.8308 -82.6969 10.0586 -3.9171 3.4622

JOB |

Energies

Energy Value Units
SCF Done: -1075.42544787 Eh
Zero-point correction 0.207743 Eh
Thermal correction to Energy 0.223136 Eh
Thermal correction to Enthalpy 0.224081 Eh
Thermal correction to Gibbs Free Energy 0.162961 Eh
Sum of electronic and zero-point Energies -1075.217704 Eh
Sum of electronic and thermal Energies -1075.202312 Eh
Sum of electronic and thermal Enthalpies -1075.201367 Eh
Sum of electronic and thermal Free Energies -1075.262487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4829 1.1412 1.3327 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2788 -79.9914 -77.0137 -10.8029 -2.0429 3.8630

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