GENERAL INFO

Title: 000149734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Br 1 N 4 O 3 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: -1744.37942337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3577 0.1143 -0.6077 3.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4710 -206.2832 -181.7328 -9.5655 -4.3070 -1.7976

JOB |

Energies

Energy Value Units
SCF Done: -1744.37949952 Eh
Zero-point correction 0.415241 Eh
Thermal correction to Energy 0.447296 Eh
Thermal correction to Enthalpy 0.448240 Eh
Thermal correction to Gibbs Free Energy 0.348118 Eh
Sum of electronic and zero-point Energies -1743.964258 Eh
Sum of electronic and thermal Energies -1743.932204 Eh
Sum of electronic and thermal Enthalpies -1743.931260 Eh
Sum of electronic and thermal Free Energies -1744.031381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2257 0.9813 -0.5398 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3413 -204.0680 -183.1099 8.5328 1.2885 -6.0819

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