GENERAL INFO

Title: 000280405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O2S
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: -1507.80446641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1011 3.7748 3.4128 5.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5349 -169.1801 -163.5515 18.4680 -0.7680 -5.2878

JOB |

Energies

Energy Value Units
SCF Done: -1507.80442731 Eh
Zero-point correction 0.382054 Eh
Thermal correction to Energy 0.407788 Eh
Thermal correction to Enthalpy 0.408733 Eh
Thermal correction to Gibbs Free Energy 0.320384 Eh
Sum of electronic and zero-point Energies -1507.422373 Eh
Sum of electronic and thermal Energies -1507.396639 Eh
Sum of electronic and thermal Enthalpies -1507.395695 Eh
Sum of electronic and thermal Free Energies -1507.484043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 3.6676 3.5292 5.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7110 -169.0391 -164.0404 17.4079 -0.4118 -5.0644

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