GENERAL INFO

Title: 000290768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O6S2
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: -2207.82605905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3963 1.3342 0.5001 3.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7329 -198.7931 -191.7017 29.0837 3.8317 9.9180

JOB |

Energies

Energy Value Units
SCF Done: -2207.82601161 Eh
Zero-point correction 0.427374 Eh
Thermal correction to Energy 0.460562 Eh
Thermal correction to Enthalpy 0.461506 Eh
Thermal correction to Gibbs Free Energy 0.356181 Eh
Sum of electronic and zero-point Energies -2207.398637 Eh
Sum of electronic and thermal Energies -2207.365449 Eh
Sum of electronic and thermal Enthalpies -2207.364505 Eh
Sum of electronic and thermal Free Energies -2207.469830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1971 1.7924 0.3644 3.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8285 -195.4345 -201.2358 -23.9140 -4.0308 -12.0466

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