GENERAL INFO

Title: 000078506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 6 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: -697.076107114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 4.3514 -0.0127 4.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3605 -60.0495 -60.6147 0.0557 -3.7416 0.0369

JOB |

Energies

Energy Value Units
SCF Done: -697.076102531 Eh
Zero-point correction 0.099016 Eh
Thermal correction to Energy 0.110718 Eh
Thermal correction to Enthalpy 0.111662 Eh
Thermal correction to Gibbs Free Energy 0.060180 Eh
Sum of electronic and zero-point Energies -696.977086 Eh
Sum of electronic and thermal Energies -696.965384 Eh
Sum of electronic and thermal Enthalpies -696.964440 Eh
Sum of electronic and thermal Free Energies -697.015923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 4.3520 0.0064 4.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4026 -61.7741 -59.5735 -0.0145 -1.6649 -0.0132

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