GENERAL INFO

Title: 000265216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O3S2
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: -1980.92367744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9583 -1.5644 8.0203 8.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7948 -171.4966 -194.2585 24.2817 -15.2415 -10.1950

JOB |

Energies

Energy Value Units
SCF Done: -1980.92367574 Eh
Zero-point correction 0.388606 Eh
Thermal correction to Energy 0.417784 Eh
Thermal correction to Enthalpy 0.418728 Eh
Thermal correction to Gibbs Free Energy 0.320099 Eh
Sum of electronic and zero-point Energies -1980.535070 Eh
Sum of electronic and thermal Energies -1980.505892 Eh
Sum of electronic and thermal Enthalpies -1980.504948 Eh
Sum of electronic and thermal Free Energies -1980.603577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7666 -1.9662 -8.0004 8.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6281 -174.7703 -193.8294 -21.3775 -14.6447 8.6626

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