GENERAL INFO

Title: 000276219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO3S
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: -1565.93348272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6827 1.7799 -2.3198 3.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4554 -163.6466 -154.8969 -18.4367 -5.9394 8.9306

JOB |

Energies

Energy Value Units
SCF Done: -1565.93340744 Eh
Zero-point correction 0.381382 Eh
Thermal correction to Energy 0.407255 Eh
Thermal correction to Enthalpy 0.408199 Eh
Thermal correction to Gibbs Free Energy 0.323462 Eh
Sum of electronic and zero-point Energies -1565.552025 Eh
Sum of electronic and thermal Energies -1565.526153 Eh
Sum of electronic and thermal Enthalpies -1565.525209 Eh
Sum of electronic and thermal Free Energies -1565.609946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6277 1.3802 -2.6116 3.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7429 -159.7412 -158.2133 -18.3808 -2.8120 10.0270

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