GENERAL INFO

Title: 000072234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 Br 2 N 4 O 14 S 4
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: -3734.30412385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -3.8562 0.0328 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5743 -393.4236 -332.4472 -0.1557 -1.2661 0.3920

JOB |

Energies

Energy Value Units
SCF Done: -3734.30411173 Eh
Zero-point correction 0.347013 Eh
Thermal correction to Energy 0.393338 Eh
Thermal correction to Enthalpy 0.394283 Eh
Thermal correction to Gibbs Free Energy 0.261996 Eh
Sum of electronic and zero-point Energies -3733.957099 Eh
Sum of electronic and thermal Energies -3733.910773 Eh
Sum of electronic and thermal Enthalpies -3733.909829 Eh
Sum of electronic and thermal Free Energies -3734.042116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -3.8563 0.0015 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5501 -396.6146 -332.4687 -0.0543 -0.0887 -0.1124

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