GENERAL INFO

Title: 000139631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 9 N 1 Si 3
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: -927.996167168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0012 -0.0937 0.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0723 -51.0644 -53.9663 0.0021 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -927.996167757 Eh
Zero-point correction 0.078139 Eh
Thermal correction to Energy 0.085827 Eh
Thermal correction to Enthalpy 0.086771 Eh
Thermal correction to Gibbs Free Energy 0.045271 Eh
Sum of electronic and zero-point Energies -927.918028 Eh
Sum of electronic and thermal Energies -927.910341 Eh
Sum of electronic and thermal Enthalpies -927.909397 Eh
Sum of electronic and thermal Free Energies -927.950897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0001 -0.0937 0.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0719 -51.0648 -53.9363 -0.0020 -0.0003 -0.0013

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