GENERAL INFO

Title: 000269801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NSiS
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: -1211.15698639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4717 0.7901 -0.3194 0.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3697 -105.7647 -108.0564 -3.9836 4.3139 -2.1335

JOB |

Energies

Energy Value Units
SCF Done: -1211.15698196 Eh
Zero-point correction 0.299458 Eh
Thermal correction to Energy 0.318974 Eh
Thermal correction to Enthalpy 0.319919 Eh
Thermal correction to Gibbs Free Energy 0.249005 Eh
Sum of electronic and zero-point Energies -1210.857524 Eh
Sum of electronic and thermal Energies -1210.838008 Eh
Sum of electronic and thermal Enthalpies -1210.837063 Eh
Sum of electronic and thermal Free Energies -1210.907977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4804 0.7893 0.3087 0.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6505 -105.7374 -108.2188 4.3770 4.2484 2.0592

Report data Creative Commons License
This HTML file Creative Commons License