GENERAL INFO

Title: 000286310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO7S2
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: -2226.11982767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4586 7.7486 -1.6727 9.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9315 -200.3963 -198.0786 -33.0710 -13.3559 -27.5022

JOB |

Energies

Energy Value Units
SCF Done: -2226.11973668 Eh
Zero-point correction 0.382785 Eh
Thermal correction to Energy 0.416286 Eh
Thermal correction to Enthalpy 0.417230 Eh
Thermal correction to Gibbs Free Energy 0.312800 Eh
Sum of electronic and zero-point Energies -2225.736952 Eh
Sum of electronic and thermal Energies -2225.703451 Eh
Sum of electronic and thermal Enthalpies -2225.702506 Eh
Sum of electronic and thermal Free Energies -2225.806937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5877 -0.8485 0.0278 9.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2168 -171.9927 -207.6918 18.2634 29.1020 -6.0139

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