GENERAL INFO

Title: 000042479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 1 Cl 1 F 2 N 1 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: -1622.75715998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8694 -0.2271 -2.7501 2.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5628 -117.6049 -118.2342 9.8092 10.8547 1.9573

JOB |

Energies

Energy Value Units
SCF Done: -1622.75709294 Eh
Zero-point correction 0.162491 Eh
Thermal correction to Energy 0.181347 Eh
Thermal correction to Enthalpy 0.182291 Eh
Thermal correction to Gibbs Free Energy 0.110239 Eh
Sum of electronic and zero-point Energies -1622.594602 Eh
Sum of electronic and thermal Energies -1622.575746 Eh
Sum of electronic and thermal Enthalpies -1622.574802 Eh
Sum of electronic and thermal Free Energies -1622.646854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6595 -1.4727 2.4011 2.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2975 -120.1148 -111.8416 0.7338 -15.9450 3.2118

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