GENERAL INFO

Title: 000087556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 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: -938.832916418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4198 -0.2077 0.0253 5.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7243 -64.1382 -64.3131 2.7849 0.0746 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -938.832934569 Eh
Zero-point correction 0.146430 Eh
Thermal correction to Energy 0.159313 Eh
Thermal correction to Enthalpy 0.160258 Eh
Thermal correction to Gibbs Free Energy 0.105592 Eh
Sum of electronic and zero-point Energies -938.686505 Eh
Sum of electronic and thermal Energies -938.673621 Eh
Sum of electronic and thermal Enthalpies -938.672677 Eh
Sum of electronic and thermal Free Energies -938.727343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4233 -0.0642 -0.0029 5.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3834 -64.4724 -64.3125 4.1722 -0.0014 -0.0034

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