GENERAL INFO

Title: 000063331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Br 2 N 5 O 2 S 2
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: -2017.66390140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1207 -4.3164 0.1751 5.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0151 -237.6946 -206.1450 -4.5051 1.2560 -3.3887

JOB |

Energies

Energy Value Units
SCF Done: -2017.66381406 Eh
Zero-point correction 0.336666 Eh
Thermal correction to Energy 0.366523 Eh
Thermal correction to Enthalpy 0.367467 Eh
Thermal correction to Gibbs Free Energy 0.268057 Eh
Sum of electronic and zero-point Energies -2017.327148 Eh
Sum of electronic and thermal Energies -2017.297291 Eh
Sum of electronic and thermal Enthalpies -2017.296347 Eh
Sum of electronic and thermal Free Energies -2017.395757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4517 2.8181 3.9751 5.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1491 -222.0573 -219.5749 -7.8412 -10.9906 -15.1650

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