GENERAL INFO

Title: 000260989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H2Br4N2O2S
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: -1130.92295761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9814 0.9027 0.0009 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1539 -162.8374 -157.8520 -3.4493 0.0005 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1130.92292075 Eh
Zero-point correction 0.105081 Eh
Thermal correction to Energy 0.122972 Eh
Thermal correction to Enthalpy 0.123916 Eh
Thermal correction to Gibbs Free Energy 0.055016 Eh
Sum of electronic and zero-point Energies -1130.817839 Eh
Sum of electronic and thermal Energies -1130.799949 Eh
Sum of electronic and thermal Enthalpies -1130.799005 Eh
Sum of electronic and thermal Free Energies -1130.867905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9197 -0.9655 -0.0003 1.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2676 -163.4605 -157.8515 2.8353 -0.0046 0.0008

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