GENERAL INFO

Title: 000221518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16Br2O5S
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: -1609.00118802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2242 3.1334 5.3972 8.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5990 -197.6392 -188.0377 -22.8605 -16.8723 13.2243

JOB |

Energies

Energy Value Units
SCF Done: -1609.00111008 Eh
Zero-point correction 0.312938 Eh
Thermal correction to Energy 0.342408 Eh
Thermal correction to Enthalpy 0.343352 Eh
Thermal correction to Gibbs Free Energy 0.249751 Eh
Sum of electronic and zero-point Energies -1608.688172 Eh
Sum of electronic and thermal Energies -1608.658702 Eh
Sum of electronic and thermal Enthalpies -1608.657758 Eh
Sum of electronic and thermal Free Energies -1608.751359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8517 4.3001 4.9965 8.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0735 -182.7491 -196.3639 -24.7603 -7.9021 13.4277

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