GENERAL INFO

Title: 000269800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NSiS
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: -1289.65079701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4945 -0.6524 0.5284 0.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0187 -120.8191 -118.8747 2.6362 -6.1602 -1.9222

JOB |

Energies

Energy Value Units
SCF Done: -1289.65077099 Eh
Zero-point correction 0.355529 Eh
Thermal correction to Energy 0.377057 Eh
Thermal correction to Enthalpy 0.378001 Eh
Thermal correction to Gibbs Free Energy 0.302315 Eh
Sum of electronic and zero-point Energies -1289.295242 Eh
Sum of electronic and thermal Energies -1289.273714 Eh
Sum of electronic and thermal Enthalpies -1289.272770 Eh
Sum of electronic and thermal Free Energies -1289.348456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4972 0.5788 -0.6054 0.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2331 -121.3301 -118.4927 -2.0250 6.5790 -1.5791

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