GENERAL INFO

Title: 000056256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 2 Si 1 S 2
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: -1433.78832707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2752 -3.7505 0.0015 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2004 -95.7543 -90.1012 -13.4810 6.3410 0.3928

JOB |

Energies

Energy Value Units
SCF Done: -1433.78834132 Eh
Zero-point correction 0.241078 Eh
Thermal correction to Energy 0.259745 Eh
Thermal correction to Enthalpy 0.260689 Eh
Thermal correction to Gibbs Free Energy 0.191038 Eh
Sum of electronic and zero-point Energies -1433.547263 Eh
Sum of electronic and thermal Energies -1433.528596 Eh
Sum of electronic and thermal Enthalpies -1433.527652 Eh
Sum of electronic and thermal Free Energies -1433.597303 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2554 3.7566 0.0605 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8212 -95.8133 -90.3907 -13.3750 -6.0957 -0.6284

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