GENERAL INFO

Title: 000112888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109007
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: -1556.03250575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2100 -5.8202 3.6245 8.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5099 -223.7181 -204.4933 -28.9899 23.0330 -13.3859

JOB |

Energies

Energy Value Units
SCF Done: -1556.03246501 Eh
Zero-point correction 0.238060 Eh
Thermal correction to Energy 0.267177 Eh
Thermal correction to Enthalpy 0.268121 Eh
Thermal correction to Gibbs Free Energy 0.172875 Eh
Sum of electronic and zero-point Energies -1555.794405 Eh
Sum of electronic and thermal Energies -1555.765288 Eh
Sum of electronic and thermal Enthalpies -1555.764344 Eh
Sum of electronic and thermal Free Energies -1555.859590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1429 4.4434 -2.6922 8.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0128 -188.9126 -213.8188 19.0327 -10.9646 -20.3956

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