GENERAL INFO

Title: 000227099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6BrFN2O6S
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: -1531.25056927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9130 0.4407 2.0220 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5284 -143.4531 -164.7373 26.6851 3.2711 0.2828

JOB |

Energies

Energy Value Units
SCF Done: -1531.25047490 Eh
Zero-point correction 0.167864 Eh
Thermal correction to Energy 0.189141 Eh
Thermal correction to Enthalpy 0.190085 Eh
Thermal correction to Gibbs Free Energy 0.112473 Eh
Sum of electronic and zero-point Energies -1531.082611 Eh
Sum of electronic and thermal Energies -1531.061334 Eh
Sum of electronic and thermal Enthalpies -1531.060390 Eh
Sum of electronic and thermal Free Energies -1531.138002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1558 -1.1929 -1.5354 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5901 -156.6987 -159.4913 -27.8957 11.4633 -8.4336

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