GENERAL INFO

Title: 000275521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2S
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: -1451.55007573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 2.4378 -0.8567 3.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2585 -150.4370 -141.6152 -8.8253 4.3016 5.5794

JOB |

Energies

Energy Value Units
SCF Done: -1451.55014269 Eh
Zero-point correction 0.350409 Eh
Thermal correction to Energy 0.373373 Eh
Thermal correction to Enthalpy 0.374317 Eh
Thermal correction to Gibbs Free Energy 0.296415 Eh
Sum of electronic and zero-point Energies -1451.199734 Eh
Sum of electronic and thermal Energies -1451.176769 Eh
Sum of electronic and thermal Enthalpies -1451.175825 Eh
Sum of electronic and thermal Free Energies -1451.253727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9378 1.9144 -1.5104 3.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4786 -145.1921 -145.7616 -4.5007 7.8718 6.4035

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