GENERAL INFO

Title: 000276464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO5S
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: -1677.98933174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6056 -2.1945 7.6730 9.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3211 -155.6351 -181.3841 -11.6605 11.8450 -4.5443

JOB |

Energies

Energy Value Units
SCF Done: -1677.98926504 Eh
Zero-point correction 0.379182 Eh
Thermal correction to Energy 0.407473 Eh
Thermal correction to Enthalpy 0.408418 Eh
Thermal correction to Gibbs Free Energy 0.316939 Eh
Sum of electronic and zero-point Energies -1677.610083 Eh
Sum of electronic and thermal Energies -1677.581792 Eh
Sum of electronic and thermal Enthalpies -1677.580847 Eh
Sum of electronic and thermal Free Energies -1677.672326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5266 -5.7503 6.2769 9.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0853 -148.4633 -180.6759 -9.5393 7.6312 2.3729

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