GENERAL INFO

Title: 000233083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16BrNO3S
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: -1461.96711476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 -1.4973 -3.9532 4.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1492 -166.7287 -166.1342 4.3986 -1.1493 -14.0740

JOB |

Energies

Energy Value Units
SCF Done: -1461.96716566 Eh
Zero-point correction 0.307903 Eh
Thermal correction to Energy 0.331118 Eh
Thermal correction to Enthalpy 0.332062 Eh
Thermal correction to Gibbs Free Energy 0.253339 Eh
Sum of electronic and zero-point Energies -1461.659263 Eh
Sum of electronic and thermal Energies -1461.636048 Eh
Sum of electronic and thermal Enthalpies -1461.635104 Eh
Sum of electronic and thermal Free Energies -1461.713826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0949 1.3520 4.0047 4.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8969 -164.4960 -166.9501 -4.2596 3.0265 -13.5689

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