GENERAL INFO

Title: 000220906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NS
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: -1080.04649654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 1.7830 0.4186 1.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4851 -125.5098 -118.3838 -12.1873 -2.9688 3.0184

JOB |

Energies

Energy Value Units
SCF Done: -1080.04642705 Eh
Zero-point correction 0.438220 Eh
Thermal correction to Energy 0.460916 Eh
Thermal correction to Enthalpy 0.461860 Eh
Thermal correction to Gibbs Free Energy 0.381118 Eh
Sum of electronic and zero-point Energies -1079.608207 Eh
Sum of electronic and thermal Energies -1079.585511 Eh
Sum of electronic and thermal Enthalpies -1079.584567 Eh
Sum of electronic and thermal Free Energies -1079.665309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2541 1.7204 -0.6296 1.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3978 -125.8946 -117.9177 11.6512 -4.3483 -1.9442

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