GENERAL INFO

Title: 000064279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 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: -1792.12626865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5653 1.0350 -0.7070 3.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9701 -159.9607 -154.9267 23.0853 -4.0279 -0.3739

JOB |

Energies

Energy Value Units
SCF Done: -1792.12590955 Eh
Zero-point correction 0.400812 Eh
Thermal correction to Energy 0.424921 Eh
Thermal correction to Enthalpy 0.425865 Eh
Thermal correction to Gibbs Free Energy 0.345158 Eh
Sum of electronic and zero-point Energies -1791.725097 Eh
Sum of electronic and thermal Energies -1791.700989 Eh
Sum of electronic and thermal Enthalpies -1791.700045 Eh
Sum of electronic and thermal Free Energies -1791.780751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5399 0.8936 -0.9737 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4762 -160.2923 -155.2462 20.4837 -8.7930 1.0940

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