GENERAL INFO

Title: 000116642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Br 1 N 6 O 4 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: -2005.07296539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0816 -0.0314 1.0712 14.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6935 -217.1620 -240.0151 -38.4930 -1.2691 -5.1490

JOB |

Energies

Energy Value Units
SCF Done: -2005.07295189 Eh
Zero-point correction 0.444402 Eh
Thermal correction to Energy 0.479157 Eh
Thermal correction to Enthalpy 0.480102 Eh
Thermal correction to Gibbs Free Energy 0.373022 Eh
Sum of electronic and zero-point Energies -2004.628550 Eh
Sum of electronic and thermal Energies -2004.593794 Eh
Sum of electronic and thermal Enthalpies -2004.592850 Eh
Sum of electronic and thermal Free Energies -2004.699930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1046 -0.3623 -0.5919 14.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5238 -220.6672 -235.7064 32.0105 -10.2567 -11.5718

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