GENERAL INFO

Title: 000060489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 2 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1358.33038120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7005 -1.9188 -2.1690 12.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5002 -118.5505 -134.7381 -3.0205 -6.3986 -1.6085

JOB |

Energies

Energy Value Units
SCF Done: -1358.33048015 Eh
Zero-point correction 0.409417 Eh
Thermal correction to Energy 0.431765 Eh
Thermal correction to Enthalpy 0.432709 Eh
Thermal correction to Gibbs Free Energy 0.358133 Eh
Sum of electronic and zero-point Energies -1357.921063 Eh
Sum of electronic and thermal Energies -1357.898715 Eh
Sum of electronic and thermal Enthalpies -1357.897771 Eh
Sum of electronic and thermal Free Energies -1357.972348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3244 1.9319 1.1442 10.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2827 -119.7501 -133.7542 1.4088 4.7308 -5.1607

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