GENERAL INFO

Title: 000054587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -1019.74822283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3211 -0.9928 0.5718 1.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2867 -83.8201 -79.8556 -0.1095 3.1442 -2.1886

JOB |

Energies

Energy Value Units
SCF Done: -1019.74823123 Eh
Zero-point correction 0.248261 Eh
Thermal correction to Energy 0.265315 Eh
Thermal correction to Enthalpy 0.266259 Eh
Thermal correction to Gibbs Free Energy 0.201395 Eh
Sum of electronic and zero-point Energies -1019.499970 Eh
Sum of electronic and thermal Energies -1019.482916 Eh
Sum of electronic and thermal Enthalpies -1019.481972 Eh
Sum of electronic and thermal Free Energies -1019.546836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 0.9895 -0.5843 1.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1874 -83.7602 -79.8845 0.5228 -3.0199 -2.1787

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