GENERAL INFO

Title: 000005345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Br 4 O 10 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: -2367.66168686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4929 -1.4147 -4.1030 4.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2755 -266.4138 -253.7101 8.3572 4.9958 -4.4579

JOB |

Energies

Energy Value Units
SCF Done: -2367.66165051 Eh
Zero-point correction 0.261727 Eh
Thermal correction to Energy 0.298034 Eh
Thermal correction to Enthalpy 0.298978 Eh
Thermal correction to Gibbs Free Energy 0.187595 Eh
Sum of electronic and zero-point Energies -2367.399924 Eh
Sum of electronic and thermal Energies -2367.363617 Eh
Sum of electronic and thermal Enthalpies -2367.362673 Eh
Sum of electronic and thermal Free Energies -2367.474056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 -1.7062 -3.9843 4.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9938 -277.4832 -257.3461 9.3349 -0.3083 -7.5638

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