GENERAL INFO

Title: 000072744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45764
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: -2277.83911468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0483 -0.4201 -5.2928 7.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1483 -203.0736 -212.7340 -31.9902 -33.5214 4.1391

JOB |

Energies

Energy Value Units
SCF Done: -2277.83911430 Eh
Zero-point correction 0.337863 Eh
Thermal correction to Energy 0.367985 Eh
Thermal correction to Enthalpy 0.368929 Eh
Thermal correction to Gibbs Free Energy 0.275097 Eh
Sum of electronic and zero-point Energies -2277.501252 Eh
Sum of electronic and thermal Energies -2277.471129 Eh
Sum of electronic and thermal Enthalpies -2277.470185 Eh
Sum of electronic and thermal Free Energies -2277.564017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1854 0.0770 5.1749 7.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5130 -201.5425 -210.2560 31.2477 32.3549 5.0869

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