GENERAL INFO

Title: 000087497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 19 N 1 O 3 Si 2 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: -1496.38276649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2005 -3.2901 1.1931 3.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5150 -110.3069 -105.0679 -2.7874 0.1911 0.8327

JOB |

Energies

Energy Value Units
SCF Done: -1496.38264695 Eh
Zero-point correction 0.248463 Eh
Thermal correction to Energy 0.269670 Eh
Thermal correction to Enthalpy 0.270614 Eh
Thermal correction to Gibbs Free Energy 0.198278 Eh
Sum of electronic and zero-point Energies -1496.134184 Eh
Sum of electronic and thermal Energies -1496.112977 Eh
Sum of electronic and thermal Enthalpies -1496.112033 Eh
Sum of electronic and thermal Free Energies -1496.184368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 -3.3709 -1.2815 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7524 -111.1865 -104.5222 1.1396 -3.4130 -1.0885

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