GENERAL INFO

Title: 000087558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -650.254070919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3171 -0.8433 -0.0017 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8585 -61.7465 -62.2567 4.3084 0.0073 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -650.254065477 Eh
Zero-point correction 0.158088 Eh
Thermal correction to Energy 0.168777 Eh
Thermal correction to Enthalpy 0.169721 Eh
Thermal correction to Gibbs Free Energy 0.121984 Eh
Sum of electronic and zero-point Energies -650.095977 Eh
Sum of electronic and thermal Energies -650.085289 Eh
Sum of electronic and thermal Enthalpies -650.084345 Eh
Sum of electronic and thermal Free Energies -650.132082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3528 -0.6343 -0.0012 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2083 -62.1640 -62.2565 4.2522 -0.0017 0.0028

Report data Creative Commons License
This HTML file Creative Commons License