GENERAL INFO

Title: 000160969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 N 1 Si 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -344.475169355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2515 2.2882 -0.2885 3.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6669 -18.3593 -18.7812 -0.0046 0.0006 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -344.475171347 Eh
Zero-point correction 0.008026 Eh
Thermal correction to Energy 0.011302 Eh
Thermal correction to Enthalpy 0.012246 Eh
Thermal correction to Gibbs Free Energy -0.010437 Eh
Sum of electronic and zero-point Energies -344.467146 Eh
Sum of electronic and thermal Energies -344.463869 Eh
Sum of electronic and thermal Enthalpies -344.462925 Eh
Sum of electronic and thermal Free Energies -344.485609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -3.9863 0.0000 3.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7880 -20.7038 -18.7880 -0.0053 0.0000 0.0000

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