GENERAL INFO

Title: 000252305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Br3O2S
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: -933.864165185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5854 3.4670 1.5870 5.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6642 -126.3414 -120.9995 -3.1284 -1.4921 -3.0552

JOB |

Energies

Energy Value Units
SCF Done: -933.864146458 Eh
Zero-point correction 0.116770 Eh
Thermal correction to Energy 0.131559 Eh
Thermal correction to Enthalpy 0.132503 Eh
Thermal correction to Gibbs Free Energy 0.071510 Eh
Sum of electronic and zero-point Energies -933.747377 Eh
Sum of electronic and thermal Energies -933.732587 Eh
Sum of electronic and thermal Enthalpies -933.731643 Eh
Sum of electronic and thermal Free Energies -933.792636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4174 -3.4981 -1.8649 5.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4754 -126.8794 -121.1653 8.5430 4.9938 -3.3933

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