GENERAL INFO

Title: 000166241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 Br 2 N 2 O 5 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: -1795.77174854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4641 2.1896 -1.4484 3.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1081 -217.1026 -220.8722 -9.9075 -2.5677 8.8630

JOB |

Energies

Energy Value Units
SCF Done: -1795.77177248 Eh
Zero-point correction 0.360367 Eh
Thermal correction to Energy 0.392241 Eh
Thermal correction to Enthalpy 0.393185 Eh
Thermal correction to Gibbs Free Energy 0.293360 Eh
Sum of electronic and zero-point Energies -1795.411406 Eh
Sum of electronic and thermal Energies -1795.379531 Eh
Sum of electronic and thermal Enthalpies -1795.378587 Eh
Sum of electronic and thermal Free Energies -1795.478412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 -2.6531 -0.6246 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9233 -221.2197 -214.8066 -12.5740 4.4885 -8.5777

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