GENERAL INFO

Title: 000217046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29N3OS
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: -1529.77872507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 0.5160 -1.0991 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1474 -166.9106 -171.1694 1.3199 5.4225 -1.0269

JOB |

Energies

Energy Value Units
SCF Done: -1529.77863926 Eh
Zero-point correction 0.474410 Eh
Thermal correction to Energy 0.501008 Eh
Thermal correction to Enthalpy 0.501952 Eh
Thermal correction to Gibbs Free Energy 0.416219 Eh
Sum of electronic and zero-point Energies -1529.304230 Eh
Sum of electronic and thermal Energies -1529.277631 Eh
Sum of electronic and thermal Enthalpies -1529.276687 Eh
Sum of electronic and thermal Free Energies -1529.362420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5287 -0.4677 1.2387 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6922 -166.9688 -169.5747 -1.7980 -7.2502 -0.7803

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