GENERAL INFO

Title: 000033285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.59604085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6369 -0.0166 -1.2368 14.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9778 -125.1385 -136.5499 8.6630 -5.0668 -3.6426

JOB |

Energies

Energy Value Units
SCF Done: -1396.59604340 Eh
Zero-point correction 0.428640 Eh
Thermal correction to Energy 0.453794 Eh
Thermal correction to Enthalpy 0.454739 Eh
Thermal correction to Gibbs Free Energy 0.372304 Eh
Sum of electronic and zero-point Energies -1396.167403 Eh
Sum of electronic and thermal Energies -1396.142249 Eh
Sum of electronic and thermal Enthalpies -1396.141305 Eh
Sum of electronic and thermal Free Energies -1396.223740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9602 -1.6796 -0.8159 13.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8178 -126.1069 -136.9818 -4.5374 -1.1734 3.2764

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