GENERAL INFO

Title: 000166131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Br 1 N 4 O 7 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: -2285.76456148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7624 9.6128 -5.6501 12.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3517 -206.7474 -222.6716 15.4416 23.3781 -6.8288

JOB |

Energies

Energy Value Units
SCF Done: -2285.76447585 Eh
Zero-point correction 0.317772 Eh
Thermal correction to Energy 0.350827 Eh
Thermal correction to Enthalpy 0.351772 Eh
Thermal correction to Gibbs Free Energy 0.249114 Eh
Sum of electronic and zero-point Energies -2285.446703 Eh
Sum of electronic and thermal Energies -2285.413648 Eh
Sum of electronic and thermal Enthalpies -2285.412704 Eh
Sum of electronic and thermal Free Energies -2285.515362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3966 -9.2967 4.0496 12.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2334 -209.8709 -225.3742 -8.4167 -25.6740 -9.0772

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