GENERAL INFO

Title: 000291566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181817
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: -2207.35311745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.9476 0.0127 0.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0517 -196.9550 -194.7095 0.5612 -69.3711 -0.2235

JOB |

Energies

Energy Value Units
SCF Done: -2207.35309698 Eh
Zero-point correction 0.419825 Eh
Thermal correction to Energy 0.453199 Eh
Thermal correction to Enthalpy 0.454143 Eh
Thermal correction to Gibbs Free Energy 0.349621 Eh
Sum of electronic and zero-point Energies -2206.933272 Eh
Sum of electronic and thermal Energies -2206.899898 Eh
Sum of electronic and thermal Enthalpies -2206.898954 Eh
Sum of electronic and thermal Free Energies -2207.003476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0041 0.9479 0.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6400 -198.1193 -196.9694 69.6910 -0.0515 0.0823

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