GENERAL INFO

Title: 000219590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2O4S
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: -1186.59158429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6098 -3.7389 -5.2909 6.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5814 -127.4091 -147.0890 -11.9715 -1.7236 5.5361

JOB |

Energies

Energy Value Units
SCF Done: -1186.59151923 Eh
Zero-point correction 0.171492 Eh
Thermal correction to Energy 0.189851 Eh
Thermal correction to Enthalpy 0.190795 Eh
Thermal correction to Gibbs Free Energy 0.122042 Eh
Sum of electronic and zero-point Energies -1186.420027 Eh
Sum of electronic and thermal Energies -1186.401669 Eh
Sum of electronic and thermal Enthalpies -1186.400724 Eh
Sum of electronic and thermal Free Energies -1186.469477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 -5.4564 -3.8038 6.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5302 -123.0097 -149.4937 -8.9552 2.6271 -3.6876

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