GENERAL INFO

Title: 000084511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 2 O 7 S 2
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: -2277.83467663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4848 -2.8277 -1.3496 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6048 -218.9881 -196.9983 -34.5689 -7.3571 13.2999

JOB |

Energies

Energy Value Units
SCF Done: -2277.83480478 Eh
Zero-point correction 0.337365 Eh
Thermal correction to Energy 0.367544 Eh
Thermal correction to Enthalpy 0.368488 Eh
Thermal correction to Gibbs Free Energy 0.275031 Eh
Sum of electronic and zero-point Energies -2277.497440 Eh
Sum of electronic and thermal Energies -2277.467261 Eh
Sum of electronic and thermal Enthalpies -2277.466317 Eh
Sum of electronic and thermal Free Energies -2277.559774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6718 2.6875 -1.2770 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7692 -212.8922 -198.3676 -35.7844 4.3366 -13.8470

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