GENERAL INFO

Title: 000063183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 2 N 2 O 4 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: -1607.60792816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9799 -2.2218 -2.1477 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4892 -216.1373 -190.6606 0.8551 3.0761 5.5506

JOB |

Energies

Energy Value Units
SCF Done: -1607.60780687 Eh
Zero-point correction 0.358392 Eh
Thermal correction to Energy 0.387923 Eh
Thermal correction to Enthalpy 0.388867 Eh
Thermal correction to Gibbs Free Energy 0.295929 Eh
Sum of electronic and zero-point Energies -1607.249415 Eh
Sum of electronic and thermal Energies -1607.219884 Eh
Sum of electronic and thermal Enthalpies -1607.218940 Eh
Sum of electronic and thermal Free Energies -1607.311878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0622 -1.7533 -2.3389 6.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5266 -215.8970 -189.7475 3.7098 4.6217 1.7995

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