GENERAL INFO

Title: 000054248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -1328.94228659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 0.4978 -1.0041 1.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1231 -119.1597 -128.4979 0.2656 2.8613 1.3708

JOB |

Energies

Energy Value Units
SCF Done: -1328.94225337 Eh
Zero-point correction 0.387042 Eh
Thermal correction to Energy 0.408765 Eh
Thermal correction to Enthalpy 0.409710 Eh
Thermal correction to Gibbs Free Energy 0.333500 Eh
Sum of electronic and zero-point Energies -1328.555212 Eh
Sum of electronic and thermal Energies -1328.533488 Eh
Sum of electronic and thermal Enthalpies -1328.532544 Eh
Sum of electronic and thermal Free Energies -1328.608754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.5237 -0.9916 1.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4441 -119.2456 -127.9067 -0.0534 -2.9367 -1.7372

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