GENERAL INFO

Title: 000259490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Br2N2O4S2
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: -1929.25315652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 -4.3835 0.0060 4.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3391 -198.3336 -218.1869 0.0799 24.4140 0.0863

JOB |

Energies

Energy Value Units
SCF Done: -1929.25323160 Eh
Zero-point correction 0.349629 Eh
Thermal correction to Energy 0.379067 Eh
Thermal correction to Enthalpy 0.380012 Eh
Thermal correction to Gibbs Free Energy 0.284739 Eh
Sum of electronic and zero-point Energies -1928.903603 Eh
Sum of electronic and thermal Energies -1928.874164 Eh
Sum of electronic and thermal Enthalpies -1928.873220 Eh
Sum of electronic and thermal Free Energies -1928.968493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0034 -4.3842 4.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7858 -225.7373 -196.7697 -18.1248 -0.0258 -0.0122

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