GENERAL INFO

Title: 000201345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 4 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: -1417.36968795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7535 -4.8431 -2.1853 6.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3841 -161.7229 -144.9798 -8.7608 -13.3166 -4.4746

JOB |

Energies

Energy Value Units
SCF Done: -1417.36967024 Eh
Zero-point correction 0.436133 Eh
Thermal correction to Energy 0.462754 Eh
Thermal correction to Enthalpy 0.463699 Eh
Thermal correction to Gibbs Free Energy 0.377742 Eh
Sum of electronic and zero-point Energies -1416.933537 Eh
Sum of electronic and thermal Energies -1416.906916 Eh
Sum of electronic and thermal Enthalpies -1416.905972 Eh
Sum of electronic and thermal Free Energies -1416.991928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5777 -4.6620 2.7898 6.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3441 -158.8567 -147.3445 4.9531 -12.4585 5.9284

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