GENERAL INFO

Title: 000131965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 4 S 2
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: -1929.71353416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3782 0.0914 -4.1080 4.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2518 -167.7944 -176.0419 -0.7908 -10.2524 -0.2879

JOB |

Energies

Energy Value Units
SCF Done: -1929.71363645 Eh
Zero-point correction 0.455269 Eh
Thermal correction to Energy 0.486069 Eh
Thermal correction to Enthalpy 0.487013 Eh
Thermal correction to Gibbs Free Energy 0.389711 Eh
Sum of electronic and zero-point Energies -1929.258367 Eh
Sum of electronic and thermal Energies -1929.227567 Eh
Sum of electronic and thermal Enthalpies -1929.226623 Eh
Sum of electronic and thermal Free Energies -1929.323926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6399 -1.0480 4.3301 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9806 -167.9194 -180.6001 0.1613 11.0866 1.0381

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