GENERAL INFO

Title: 000063687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -2056.92614069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2010 3.7834 -1.0224 4.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8546 -218.2199 -223.4973 -5.9596 6.9268 -2.1565

JOB |

Energies

Energy Value Units
SCF Done: -2056.92621524 Eh
Zero-point correction 0.365128 Eh
Thermal correction to Energy 0.396845 Eh
Thermal correction to Enthalpy 0.397789 Eh
Thermal correction to Gibbs Free Energy 0.295310 Eh
Sum of electronic and zero-point Energies -2056.561088 Eh
Sum of electronic and thermal Energies -2056.529370 Eh
Sum of electronic and thermal Enthalpies -2056.528426 Eh
Sum of electronic and thermal Free Energies -2056.630905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 2.5783 -2.9427 4.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3900 -221.7537 -220.7128 -4.6255 13.4309 -3.8051

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