GENERAL INFO

Title: 000063317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Br 2 Cl 1 N 2 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: -1952.60065302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4853 -2.4357 -4.5442 9.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0187 -210.2389 -195.3452 5.4763 6.7859 -1.0405

JOB |

Energies

Energy Value Units
SCF Done: -1952.60060531 Eh
Zero-point correction 0.317318 Eh
Thermal correction to Energy 0.345531 Eh
Thermal correction to Enthalpy 0.346475 Eh
Thermal correction to Gibbs Free Energy 0.255850 Eh
Sum of electronic and zero-point Energies -1952.283287 Eh
Sum of electronic and thermal Energies -1952.255075 Eh
Sum of electronic and thermal Enthalpies -1952.254130 Eh
Sum of electronic and thermal Free Energies -1952.344755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5423 -1.2209 -4.9245 9.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6258 -207.7352 -195.6187 7.6532 13.0217 -2.6769

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