GENERAL INFO

Title: 000166109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Br 1 N 3 O 9 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: -2534.27006539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 -0.7246 -1.5879 1.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8930 -257.2153 -254.7435 20.0501 0.5420 -18.1697

JOB |

Energies

Energy Value Units
SCF Done: -2534.27000705 Eh
Zero-point correction 0.357666 Eh
Thermal correction to Energy 0.393328 Eh
Thermal correction to Enthalpy 0.394273 Eh
Thermal correction to Gibbs Free Energy 0.286643 Eh
Sum of electronic and zero-point Energies -2533.912341 Eh
Sum of electronic and thermal Energies -2533.876679 Eh
Sum of electronic and thermal Enthalpies -2533.875734 Eh
Sum of electronic and thermal Free Energies -2533.983364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8575 0.7121 -1.5659 1.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2744 -255.3063 -253.5956 23.4204 0.0236 17.9056

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