GENERAL INFO

Title: 000260990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4Br4N2O3S
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: -1207.26807359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0366 0.0709 0.7446 0.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3021 -151.5370 -172.2505 0.7850 2.6960 -0.5956

JOB |

Energies

Energy Value Units
SCF Done: -1207.26806131 Eh
Zero-point correction 0.130700 Eh
Thermal correction to Energy 0.152049 Eh
Thermal correction to Enthalpy 0.152994 Eh
Thermal correction to Gibbs Free Energy 0.074346 Eh
Sum of electronic and zero-point Energies -1207.137361 Eh
Sum of electronic and thermal Energies -1207.116012 Eh
Sum of electronic and thermal Enthalpies -1207.115068 Eh
Sum of electronic and thermal Free Energies -1207.193715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0683 0.2113 0.7153 0.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2720 -152.3810 -171.2623 0.7551 0.5525 -4.1951

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