GENERAL INFO

Title: 000269799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NSiS
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: -1171.90965001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.4412 -1.9745 2.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8438 -98.4896 -104.0847 1.5729 4.6297 1.5249

JOB |

Energies

Energy Value Units
SCF Done: -1171.90961654 Eh
Zero-point correction 0.271029 Eh
Thermal correction to Energy 0.289275 Eh
Thermal correction to Enthalpy 0.290220 Eh
Thermal correction to Gibbs Free Energy 0.222075 Eh
Sum of electronic and zero-point Energies -1171.638588 Eh
Sum of electronic and thermal Energies -1171.620341 Eh
Sum of electronic and thermal Enthalpies -1171.619397 Eh
Sum of electronic and thermal Free Energies -1171.687541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 0.9743 -1.7727 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0392 -98.0159 -104.2123 3.0286 -4.9120 0.0366

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