GENERAL INFO

Title: 000054244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1250.43565268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7622 -0.0892 0.2378 0.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0107 -113.6760 -112.3420 -4.0760 3.6577 -0.1008

JOB |

Energies

Energy Value Units
SCF Done: -1250.43565966 Eh
Zero-point correction 0.330721 Eh
Thermal correction to Energy 0.349993 Eh
Thermal correction to Enthalpy 0.350937 Eh
Thermal correction to Gibbs Free Energy 0.280794 Eh
Sum of electronic and zero-point Energies -1250.104939 Eh
Sum of electronic and thermal Energies -1250.085667 Eh
Sum of electronic and thermal Enthalpies -1250.084723 Eh
Sum of electronic and thermal Free Energies -1250.154866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7690 -0.1303 0.1950 0.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9162 -113.6345 -112.1841 -4.5040 2.9955 -0.4668

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