GENERAL INFO

Title: 000026624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16923
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: -1702.19544461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5798 -0.3599 -2.7756 8.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7528 -203.9613 -175.8661 -34.4833 -6.3665 -9.2349

JOB |

Energies

Energy Value Units
SCF Done: -1702.19530805 Eh
Zero-point correction 0.285373 Eh
Thermal correction to Energy 0.311669 Eh
Thermal correction to Enthalpy 0.312613 Eh
Thermal correction to Gibbs Free Energy 0.222643 Eh
Sum of electronic and zero-point Energies -1701.909935 Eh
Sum of electronic and thermal Energies -1701.883639 Eh
Sum of electronic and thermal Enthalpies -1701.882695 Eh
Sum of electronic and thermal Free Energies -1701.972665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3896 1.4176 -2.9455 8.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2496 -213.2500 -176.1788 -25.9875 1.4626 11.9434

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