GENERAL INFO

Title: 000024352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16782
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: -1357.92605998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7690 4.4369 0.6160 4.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3993 -147.5950 -153.8073 -14.5080 -4.0218 3.0098

JOB |

Energies

Energy Value Units
SCF Done: -1357.92603029 Eh
Zero-point correction 0.394435 Eh
Thermal correction to Energy 0.418175 Eh
Thermal correction to Enthalpy 0.419120 Eh
Thermal correction to Gibbs Free Energy 0.339514 Eh
Sum of electronic and zero-point Energies -1357.531596 Eh
Sum of electronic and thermal Energies -1357.507855 Eh
Sum of electronic and thermal Enthalpies -1357.506911 Eh
Sum of electronic and thermal Free Energies -1357.586516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 4.7588 -0.7338 4.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7490 -158.6016 -153.7766 13.5510 -5.1822 -1.0806

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