GENERAL INFO

Title: 000277378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3S
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: -1527.86202656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6115 2.1230 0.6227 2.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5512 -139.0636 -159.4566 -10.3531 -5.9269 1.6220

JOB |

Energies

Energy Value Units
SCF Done: -1527.86203240 Eh
Zero-point correction 0.374558 Eh
Thermal correction to Energy 0.400276 Eh
Thermal correction to Enthalpy 0.401220 Eh
Thermal correction to Gibbs Free Energy 0.315323 Eh
Sum of electronic and zero-point Energies -1527.487475 Eh
Sum of electronic and thermal Energies -1527.461756 Eh
Sum of electronic and thermal Enthalpies -1527.460812 Eh
Sum of electronic and thermal Free Energies -1527.546709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 -2.2609 -0.2726 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7282 -137.5688 -158.0813 2.8258 5.0767 5.0929

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