GENERAL INFO

Title: 000283741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO4S
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: -1641.08754907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 1.4087 0.4047 1.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2445 -157.7315 -168.8692 15.7572 -4.6476 6.2592

JOB |

Energies

Energy Value Units
SCF Done: -1641.08758682 Eh
Zero-point correction 0.384726 Eh
Thermal correction to Energy 0.412164 Eh
Thermal correction to Enthalpy 0.413108 Eh
Thermal correction to Gibbs Free Energy 0.323183 Eh
Sum of electronic and zero-point Energies -1640.702860 Eh
Sum of electronic and thermal Energies -1640.675423 Eh
Sum of electronic and thermal Enthalpies -1640.674479 Eh
Sum of electronic and thermal Free Energies -1640.764404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1942 -1.3216 0.1933 1.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3212 -152.4831 -169.2376 9.9445 6.2229 -0.4661

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