GENERAL INFO

Title: 000153116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 1 Cl 2 N 5 O 8 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: -3334.87009029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9485 -6.2309 -2.4565 11.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8565 -278.5675 -244.5296 -6.7272 -15.2860 -9.0296

JOB |

Energies

Energy Value Units
SCF Done: -3334.87014534 Eh
Zero-point correction 0.315558 Eh
Thermal correction to Energy 0.353219 Eh
Thermal correction to Enthalpy 0.354164 Eh
Thermal correction to Gibbs Free Energy 0.240618 Eh
Sum of electronic and zero-point Energies -3334.554587 Eh
Sum of electronic and thermal Energies -3334.516926 Eh
Sum of electronic and thermal Enthalpies -3334.515982 Eh
Sum of electronic and thermal Free Energies -3334.629527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9958 -6.2296 2.2839 11.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3088 -277.8344 -248.5557 -10.6315 -7.2287 12.8772

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