GENERAL INFO

Title: 000131479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 Si 2 S 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: -1626.04379064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0032 -1.4533 1.1116 3.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5516 -136.0696 -133.1984 -7.0726 6.9779 2.9674

JOB |

Energies

Energy Value Units
SCF Done: -1626.04378922 Eh
Zero-point correction 0.295648 Eh
Thermal correction to Energy 0.319170 Eh
Thermal correction to Enthalpy 0.320114 Eh
Thermal correction to Gibbs Free Energy 0.242335 Eh
Sum of electronic and zero-point Energies -1625.748141 Eh
Sum of electronic and thermal Energies -1625.724620 Eh
Sum of electronic and thermal Enthalpies -1625.723675 Eh
Sum of electronic and thermal Free Energies -1625.801454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9261 -1.9477 0.0543 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3471 -137.7754 -131.4908 7.5107 -0.0084 0.0058

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