GENERAL INFO

Title: 000149725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Br 1 N 4 O 2 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: -1630.00182979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2705 -3.1185 1.0553 3.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2138 -184.6677 -174.8988 -6.3070 -9.7743 0.6518

JOB |

Energies

Energy Value Units
SCF Done: -1630.00186291 Eh
Zero-point correction 0.384405 Eh
Thermal correction to Energy 0.413465 Eh
Thermal correction to Enthalpy 0.414409 Eh
Thermal correction to Gibbs Free Energy 0.320798 Eh
Sum of electronic and zero-point Energies -1629.617458 Eh
Sum of electronic and thermal Energies -1629.588398 Eh
Sum of electronic and thermal Enthalpies -1629.587454 Eh
Sum of electronic and thermal Free Energies -1629.681065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7576 3.5697 -0.3939 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4173 -181.8375 -175.7256 -13.9690 8.0671 4.6920

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