GENERAL INFO

Title: 000295588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrClN2O2S
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: -1747.08787802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9765 0.3189 -3.0526 3.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2530 -157.6200 -153.4265 -4.2948 -1.9912 -0.1763

JOB |

Energies

Energy Value Units
SCF Done: -1747.08785012 Eh
Zero-point correction 0.245363 Eh
Thermal correction to Energy 0.266687 Eh
Thermal correction to Enthalpy 0.267631 Eh
Thermal correction to Gibbs Free Energy 0.191012 Eh
Sum of electronic and zero-point Energies -1746.842487 Eh
Sum of electronic and thermal Energies -1746.821163 Eh
Sum of electronic and thermal Enthalpies -1746.820219 Eh
Sum of electronic and thermal Free Energies -1746.896838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1118 -0.2132 -3.0159 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0749 -158.3864 -152.1133 -3.7912 5.0270 -0.0521

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