GENERAL INFO

Title: 000139220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 5 N 1 O 1 Si 2
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: -711.486768955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.5602 0.4833 2.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1955 -40.8362 -42.0026 0.0003 0.0000 0.2471

JOB |

Energies

Energy Value Units
SCF Done: -711.486752464 Eh
Zero-point correction 0.052965 Eh
Thermal correction to Energy 0.058210 Eh
Thermal correction to Enthalpy 0.059154 Eh
Thermal correction to Gibbs Free Energy 0.024829 Eh
Sum of electronic and zero-point Energies -711.433787 Eh
Sum of electronic and thermal Energies -711.428542 Eh
Sum of electronic and thermal Enthalpies -711.427598 Eh
Sum of electronic and thermal Free Energies -711.461924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6055 0.0019 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1954 -40.6362 -42.0513 0.0000 0.0000 0.0176

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