GENERAL INFO

Title: 000286033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O6S
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: -1920.01778497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5868 -7.8692 9.6381 12.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0566 -222.2782 -216.2814 -9.2666 -0.7848 -6.2648

JOB |

Energies

Energy Value Units
SCF Done: -1920.01760060 Eh
Zero-point correction 0.460215 Eh
Thermal correction to Energy 0.490830 Eh
Thermal correction to Enthalpy 0.491774 Eh
Thermal correction to Gibbs Free Energy 0.394493 Eh
Sum of electronic and zero-point Energies -1919.557386 Eh
Sum of electronic and thermal Energies -1919.526771 Eh
Sum of electronic and thermal Enthalpies -1919.525827 Eh
Sum of electronic and thermal Free Energies -1919.623107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2306 -6.1353 -10.7706 12.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4574 -224.0826 -214.3917 9.4017 4.8122 5.3556

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