GENERAL INFO

Title: 000218956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3SiS
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: -1356.99828416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1189 -0.9275 0.3204 7.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5817 -104.9549 -109.6979 1.7791 -0.4552 -1.2523

JOB |

Energies

Energy Value Units
SCF Done: -1356.99822773 Eh
Zero-point correction 0.244268 Eh
Thermal correction to Energy 0.259483 Eh
Thermal correction to Enthalpy 0.260427 Eh
Thermal correction to Gibbs Free Energy 0.199845 Eh
Sum of electronic and zero-point Energies -1356.753960 Eh
Sum of electronic and thermal Energies -1356.738745 Eh
Sum of electronic and thermal Enthalpies -1356.737801 Eh
Sum of electronic and thermal Free Energies -1356.798383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1665 0.5255 -0.0651 7.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3115 -104.2336 -110.0044 -1.9786 -0.0298 -0.1056

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