GENERAL INFO

Title: 000116954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 2 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1357.43670725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5462 4.6323 -3.9552 9.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3369 -99.3700 -141.8334 14.9861 -17.4021 2.2607

JOB |

Energies

Energy Value Units
SCF Done: -1357.43664282 Eh
Zero-point correction 0.413843 Eh
Thermal correction to Energy 0.438946 Eh
Thermal correction to Enthalpy 0.439891 Eh
Thermal correction to Gibbs Free Energy 0.352031 Eh
Sum of electronic and zero-point Energies -1357.022800 Eh
Sum of electronic and thermal Energies -1356.997696 Eh
Sum of electronic and thermal Enthalpies -1356.996752 Eh
Sum of electronic and thermal Free Energies -1357.084612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5080 5.4248 -3.2394 10.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0014 -97.3000 -139.4385 18.2518 -16.6951 6.2458

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