GENERAL INFO

Title: 000033327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1436.46436224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 -2.8525 -0.7856 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4877 -154.8765 -159.6657 0.2470 -8.6663 3.1774

JOB |

Energies

Energy Value Units
SCF Done: -1436.46436604 Eh
Zero-point correction 0.449661 Eh
Thermal correction to Energy 0.475195 Eh
Thermal correction to Enthalpy 0.476139 Eh
Thermal correction to Gibbs Free Energy 0.393486 Eh
Sum of electronic and zero-point Energies -1436.014705 Eh
Sum of electronic and thermal Energies -1435.989171 Eh
Sum of electronic and thermal Enthalpies -1435.988227 Eh
Sum of electronic and thermal Free Energies -1436.070880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 2.9169 -0.4152 3.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4862 -154.3354 -160.8625 -1.5408 8.6011 -2.2699

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