GENERAL INFO

Title: 000292093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O4S
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: -1656.95166605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0458 6.5943 4.2209 9.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5559 -183.4474 -181.0518 10.7689 29.5354 -3.6108

JOB |

Energies

Energy Value Units
SCF Done: -1656.95162816 Eh
Zero-point correction 0.368285 Eh
Thermal correction to Energy 0.395431 Eh
Thermal correction to Enthalpy 0.396376 Eh
Thermal correction to Gibbs Free Energy 0.308383 Eh
Sum of electronic and zero-point Energies -1656.583343 Eh
Sum of electronic and thermal Energies -1656.556197 Eh
Sum of electronic and thermal Enthalpies -1656.555253 Eh
Sum of electronic and thermal Free Energies -1656.643246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2546 7.5026 -1.5653 9.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1715 -184.0244 -175.2668 -17.8665 25.4643 -0.1724

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