GENERAL INFO

Title: 000083274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55505
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: -650.233709184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0360 3.6207 0.0044 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8096 -63.0394 -62.4709 7.4426 0.0085 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -650.233706146 Eh
Zero-point correction 0.157133 Eh
Thermal correction to Energy 0.167925 Eh
Thermal correction to Enthalpy 0.168870 Eh
Thermal correction to Gibbs Free Energy 0.120888 Eh
Sum of electronic and zero-point Energies -650.076573 Eh
Sum of electronic and thermal Energies -650.065781 Eh
Sum of electronic and thermal Enthalpies -650.064837 Eh
Sum of electronic and thermal Free Energies -650.112819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0869 -3.5631 -0.0006 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6803 -62.9389 -62.4709 -8.6797 -0.0012 -0.0004

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