GENERAL INFO

Title: 000240566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4BrClN2O2S
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: -1323.45589849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9838 -2.8022 -0.8640 5.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5616 -91.2651 -98.7930 -17.7413 -4.0735 3.0178

JOB |

Energies

Energy Value Units
SCF Done: -1323.45585993 Eh
Zero-point correction 0.088094 Eh
Thermal correction to Energy 0.100212 Eh
Thermal correction to Enthalpy 0.101156 Eh
Thermal correction to Gibbs Free Energy 0.047932 Eh
Sum of electronic and zero-point Energies -1323.367766 Eh
Sum of electronic and thermal Energies -1323.355648 Eh
Sum of electronic and thermal Enthalpies -1323.354704 Eh
Sum of electronic and thermal Free Energies -1323.407928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8704 3.0903 -0.4100 5.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8334 -91.9996 -99.7598 -21.0639 1.4155 -0.6579

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