GENERAL INFO

Title: 000270994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Br2N5O5S
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: -1767.58742650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7104 4.0314 -4.3739 7.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9253 -196.9807 -203.2064 13.9066 -18.0088 1.4635

JOB |

Energies

Energy Value Units
SCF Done: -1767.58750199 Eh
Zero-point correction 0.309008 Eh
Thermal correction to Energy 0.340651 Eh
Thermal correction to Enthalpy 0.341595 Eh
Thermal correction to Gibbs Free Energy 0.238714 Eh
Sum of electronic and zero-point Energies -1767.278494 Eh
Sum of electronic and thermal Energies -1767.246851 Eh
Sum of electronic and thermal Enthalpies -1767.245907 Eh
Sum of electronic and thermal Free Energies -1767.348788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7735 3.1243 4.0748 7.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4677 -192.1922 -199.2563 -9.0179 -14.9009 3.5851

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