GENERAL INFO

Title: SDA_S_Silane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486398
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C5H13N3SiS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1447.88767320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9884 0.3733 0.8658 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7166 -83.8464 -93.0521 2.2192 2.8418 -4.1803

JOB |

Energies

Energy Value Units
SCF Done: -1447.88767320 Eh
Zero-point correction 0.182135 Eh
Thermal correction to Energy 0.197356 Eh
Thermal correction to Enthalpy 0.198300 Eh
Thermal correction to Gibbs Free Energy 0.139727 Eh
Sum of electronic and zero-point Energies -1447.705538 Eh
Sum of electronic and thermal Energies -1447.690317 Eh
Sum of electronic and thermal Enthalpies -1447.689373 Eh
Sum of electronic and thermal Free Energies -1447.747946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9884 0.3733 0.8658 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7166 -83.8464 -93.0521 2.2192 2.8418 -4.1803

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