GENERAL INFO

Title: 000292347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O6S
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: -1824.41890208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5741 1.5167 -2.7631 7.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0413 -193.2788 -195.1762 7.6357 -21.9710 -2.2889

JOB |

Energies

Energy Value Units
SCF Done: -1824.41897832 Eh
Zero-point correction 0.389241 Eh
Thermal correction to Energy 0.419041 Eh
Thermal correction to Enthalpy 0.419985 Eh
Thermal correction to Gibbs Free Energy 0.324046 Eh
Sum of electronic and zero-point Energies -1824.029737 Eh
Sum of electronic and thermal Energies -1823.999937 Eh
Sum of electronic and thermal Enthalpies -1823.998993 Eh
Sum of electronic and thermal Free Energies -1824.094932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3637 0.3365 3.5413 7.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2024 -195.0986 -196.1063 6.4715 -19.2479 -0.3484

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