GENERAL INFO

Title: 000187137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3 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: -1910.99080102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8337 -3.9401 -0.1605 4.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0129 -169.1932 -179.7148 1.5714 -4.1426 3.3204

JOB |

Energies

Energy Value Units
SCF Done: -1910.99088153 Eh
Zero-point correction 0.489278 Eh
Thermal correction to Energy 0.521368 Eh
Thermal correction to Enthalpy 0.522312 Eh
Thermal correction to Gibbs Free Energy 0.421064 Eh
Sum of electronic and zero-point Energies -1910.501603 Eh
Sum of electronic and thermal Energies -1910.469513 Eh
Sum of electronic and thermal Enthalpies -1910.468569 Eh
Sum of electronic and thermal Free Energies -1910.569817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8200 3.6142 1.6012 4.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3415 -174.1371 -173.9888 -5.3257 3.4216 5.4828

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