GENERAL INFO

Title: 000156350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1553.35520209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7119 2.2157 1.0752 8.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3377 -118.8102 -127.6944 7.4606 13.1299 -2.7756

JOB |

Energies

Energy Value Units
SCF Done: -1553.35518233 Eh
Zero-point correction 0.379876 Eh
Thermal correction to Energy 0.402615 Eh
Thermal correction to Enthalpy 0.403559 Eh
Thermal correction to Gibbs Free Energy 0.325570 Eh
Sum of electronic and zero-point Energies -1552.975307 Eh
Sum of electronic and thermal Energies -1552.952568 Eh
Sum of electronic and thermal Enthalpies -1552.951623 Eh
Sum of electronic and thermal Free Energies -1553.029612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2285 -2.3186 0.3861 7.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0662 -117.0885 -129.3023 11.7966 -9.0688 2.5314

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