GENERAL INFO

Title: 000274843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17BrO4S
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: -1483.01117247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0219 -2.2716 -2.9464 4.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1164 -176.2532 -171.6084 -4.6868 -5.0916 -9.2753

JOB |

Energies

Energy Value Units
SCF Done: -1483.01117639 Eh
Zero-point correction 0.315273 Eh
Thermal correction to Energy 0.338947 Eh
Thermal correction to Enthalpy 0.339892 Eh
Thermal correction to Gibbs Free Energy 0.258722 Eh
Sum of electronic and zero-point Energies -1482.695903 Eh
Sum of electronic and thermal Energies -1482.672229 Eh
Sum of electronic and thermal Enthalpies -1482.671285 Eh
Sum of electronic and thermal Free Energies -1482.752455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0198 2.2763 -2.9448 4.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4046 -175.5899 -171.5985 -7.0504 7.4124 8.9639

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