GENERAL INFO

Title: 000052879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 3 O 2 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: -1455.14237598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5000 -2.5005 0.3848 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1101 -159.9567 -169.2474 3.2997 -5.0792 -7.2570

JOB |

Energies

Energy Value Units
SCF Done: -1455.14238389 Eh
Zero-point correction 0.501868 Eh
Thermal correction to Energy 0.528952 Eh
Thermal correction to Enthalpy 0.529896 Eh
Thermal correction to Gibbs Free Energy 0.442188 Eh
Sum of electronic and zero-point Energies -1454.640516 Eh
Sum of electronic and thermal Energies -1454.613432 Eh
Sum of electronic and thermal Enthalpies -1454.612488 Eh
Sum of electronic and thermal Free Energies -1454.700196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 2.4874 0.2290 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5379 -158.4136 -169.7925 2.7370 4.6190 7.0641

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