GENERAL INFO

Title: 000041384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3 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: -1512.99596431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3046 3.2668 -1.6336 3.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1553 -154.3942 -171.4974 13.5629 1.0499 1.5892

JOB |

Energies

Energy Value Units
SCF Done: -1512.99607155 Eh
Zero-point correction 0.487553 Eh
Thermal correction to Energy 0.517108 Eh
Thermal correction to Enthalpy 0.518052 Eh
Thermal correction to Gibbs Free Energy 0.425642 Eh
Sum of electronic and zero-point Energies -1512.508519 Eh
Sum of electronic and thermal Energies -1512.478964 Eh
Sum of electronic and thermal Enthalpies -1512.478020 Eh
Sum of electronic and thermal Free Energies -1512.570430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9152 -3.7241 -0.5824 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4154 -160.8991 -170.2184 12.3331 3.5965 -1.5803

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