GENERAL INFO

Title: 000008272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Br 4 O 5 S 1
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: -1556.05828481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7796 -0.0233 4.9617 5.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1540 -198.6661 -217.7106 7.8829 -5.4693 27.1540

JOB |

Energies

Energy Value Units
SCF Done: -1556.05834485 Eh
Zero-point correction 0.240301 Eh
Thermal correction to Energy 0.268302 Eh
Thermal correction to Enthalpy 0.269246 Eh
Thermal correction to Gibbs Free Energy 0.176779 Eh
Sum of electronic and zero-point Energies -1555.818043 Eh
Sum of electronic and thermal Energies -1555.790043 Eh
Sum of electronic and thermal Enthalpies -1555.789099 Eh
Sum of electronic and thermal Free Energies -1555.881565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3058 -0.6647 4.9697 5.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3896 -207.3766 -210.3555 7.0420 -2.8959 32.3854

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