GENERAL INFO

Title: 000279831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23BrN4O7S
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: -1854.93517760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7386 2.5838 -2.9191 6.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1561 -204.3859 -208.2514 22.8974 -8.2984 10.6763

JOB |

Energies

Energy Value Units
SCF Done: -1854.93507019 Eh
Zero-point correction 0.407164 Eh
Thermal correction to Energy 0.439724 Eh
Thermal correction to Enthalpy 0.440668 Eh
Thermal correction to Gibbs Free Energy 0.336344 Eh
Sum of electronic and zero-point Energies -1854.527906 Eh
Sum of electronic and thermal Energies -1854.495346 Eh
Sum of electronic and thermal Enthalpies -1854.494402 Eh
Sum of electronic and thermal Free Energies -1854.598726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2595 -1.0529 2.8009 6.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5819 -213.5737 -209.0683 -11.4567 2.9973 13.5603

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