GENERAL INFO

Title: 000054246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 Si 1 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: -1289.69011358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2434 0.7468 0.0742 0.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1856 -116.8873 -120.4167 -2.3796 6.2904 1.5299

JOB |

Energies

Energy Value Units
SCF Done: -1289.69007866 Eh
Zero-point correction 0.359051 Eh
Thermal correction to Energy 0.379574 Eh
Thermal correction to Enthalpy 0.380518 Eh
Thermal correction to Gibbs Free Energy 0.306818 Eh
Sum of electronic and zero-point Energies -1289.331027 Eh
Sum of electronic and thermal Energies -1289.310505 Eh
Sum of electronic and thermal Enthalpies -1289.309561 Eh
Sum of electronic and thermal Free Energies -1289.383261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2545 0.7458 -0.0228 0.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2567 -116.7781 -120.3491 2.1608 6.4551 -1.4353

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