GENERAL INFO

Title: 000063664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40512
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: -1607.61120465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6775 -1.3937 -2.8532 5.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2317 -181.7011 -191.6858 -0.4655 4.1671 3.2933

JOB |

Energies

Energy Value Units
SCF Done: -1607.61123713 Eh
Zero-point correction 0.360090 Eh
Thermal correction to Energy 0.390245 Eh
Thermal correction to Enthalpy 0.391189 Eh
Thermal correction to Gibbs Free Energy 0.295549 Eh
Sum of electronic and zero-point Energies -1607.251147 Eh
Sum of electronic and thermal Energies -1607.220993 Eh
Sum of electronic and thermal Enthalpies -1607.220048 Eh
Sum of electronic and thermal Free Energies -1607.315688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0905 2.5834 -2.9231 5.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9804 -182.9286 -191.8349 -1.7107 -5.5336 -1.3447

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