GENERAL INFO

Title: 000063686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Br 1 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: -2044.14985340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 0.6185 -0.1869 1.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3735 -208.5805 -203.9908 -3.6732 20.3910 -0.3603

JOB |

Energies

Energy Value Units
SCF Done: -2044.14987695 Eh
Zero-point correction 0.374998 Eh
Thermal correction to Energy 0.404229 Eh
Thermal correction to Enthalpy 0.405174 Eh
Thermal correction to Gibbs Free Energy 0.311325 Eh
Sum of electronic and zero-point Energies -2043.774879 Eh
Sum of electronic and thermal Energies -2043.745648 Eh
Sum of electronic and thermal Enthalpies -2043.744703 Eh
Sum of electronic and thermal Free Energies -2043.838552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5887 0.9228 -0.0299 1.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3382 -203.4553 -203.0407 -15.2378 17.7057 -5.2668

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