GENERAL INFO

Title: 000026552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 1 N 2 O 6 S 1
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: -1702.20319758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 -2.9746 -0.7643 3.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8535 -193.0139 -186.5218 -18.7787 -40.4613 -16.7504

JOB |

Energies

Energy Value Units
SCF Done: -1702.20316203 Eh
Zero-point correction 0.285687 Eh
Thermal correction to Energy 0.311122 Eh
Thermal correction to Enthalpy 0.312066 Eh
Thermal correction to Gibbs Free Energy 0.225504 Eh
Sum of electronic and zero-point Energies -1701.917475 Eh
Sum of electronic and thermal Energies -1701.892040 Eh
Sum of electronic and thermal Enthalpies -1701.891096 Eh
Sum of electronic and thermal Free Energies -1701.977658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2236 2.9736 0.7392 3.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7750 -212.3179 -172.3312 -34.4804 25.0700 6.7016

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