GENERAL INFO

Title: 000005913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1357.93471122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1863 3.8080 0.4296 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5952 -144.7185 -156.9442 10.8875 -6.5631 -0.3704

JOB |

Energies

Energy Value Units
SCF Done: -1357.93469626 Eh
Zero-point correction 0.393395 Eh
Thermal correction to Energy 0.418002 Eh
Thermal correction to Enthalpy 0.418946 Eh
Thermal correction to Gibbs Free Energy 0.333682 Eh
Sum of electronic and zero-point Energies -1357.541301 Eh
Sum of electronic and thermal Energies -1357.516695 Eh
Sum of electronic and thermal Enthalpies -1357.515750 Eh
Sum of electronic and thermal Free Energies -1357.601014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0563 3.8097 -0.4513 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0220 -146.5092 -156.8046 -11.5072 -6.5993 0.0726

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