GENERAL INFO

Title: 000108421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 4 N 2 S 2
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: -1269.22231850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6860 4.8519 2.0706 5.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4386 -167.3634 -151.5707 14.1785 1.1936 -4.2477

JOB |

Energies

Energy Value Units
SCF Done: -1269.22227112 Eh
Zero-point correction 0.169210 Eh
Thermal correction to Energy 0.189914 Eh
Thermal correction to Enthalpy 0.190858 Eh
Thermal correction to Gibbs Free Energy 0.110667 Eh
Sum of electronic and zero-point Energies -1269.053061 Eh
Sum of electronic and thermal Energies -1269.032357 Eh
Sum of electronic and thermal Enthalpies -1269.031413 Eh
Sum of electronic and thermal Free Energies -1269.111604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5442 -5.2399 -1.7098 5.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6865 -177.0995 -148.6392 -9.6747 3.1642 -3.3666

Report data Creative Commons License
This HTML file Creative Commons License