GENERAL INFO

Title: 000078836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 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: -554.484007174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 5.0664 -0.0021 5.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3028 -50.0269 -45.1682 -0.0036 -0.0027 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -554.484007174 Eh
Zero-point correction 0.090316 Eh
Thermal correction to Energy 0.100012 Eh
Thermal correction to Enthalpy 0.100956 Eh
Thermal correction to Gibbs Free Energy 0.055765 Eh
Sum of electronic and zero-point Energies -554.393691 Eh
Sum of electronic and thermal Energies -554.383996 Eh
Sum of electronic and thermal Enthalpies -554.383051 Eh
Sum of electronic and thermal Free Energies -554.428242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.0664 0.0046 5.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3028 -52.3477 -45.1682 -0.0001 -0.0001 -0.0037

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