GENERAL INFO

Title: 000008273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Br 2 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: -1609.02693136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2807 0.6709 6.8436 6.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0691 -183.6816 -198.5264 -2.2353 -2.2598 -20.6363

JOB |

Energies

Energy Value Units
SCF Done: -1609.02691836 Eh
Zero-point correction 0.315208 Eh
Thermal correction to Energy 0.343575 Eh
Thermal correction to Enthalpy 0.344519 Eh
Thermal correction to Gibbs Free Energy 0.253318 Eh
Sum of electronic and zero-point Energies -1608.711710 Eh
Sum of electronic and thermal Energies -1608.683343 Eh
Sum of electronic and thermal Enthalpies -1608.682399 Eh
Sum of electronic and thermal Free Energies -1608.773600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 1.7076 6.6612 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0526 -197.5767 -191.7151 -3.7528 11.0288 -23.7512

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