GENERAL INFO

Title: 000126701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 1 Cl 1 F 2 N 1 O 2 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: -1470.27785056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3762 -0.5466 0.7999 2.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0602 -99.7906 -100.5002 -3.6579 -9.0828 -0.1266

JOB |

Energies

Energy Value Units
SCF Done: -1470.27778669 Eh
Zero-point correction 0.125346 Eh
Thermal correction to Energy 0.140916 Eh
Thermal correction to Enthalpy 0.141861 Eh
Thermal correction to Gibbs Free Energy 0.078388 Eh
Sum of electronic and zero-point Energies -1470.152441 Eh
Sum of electronic and thermal Energies -1470.136870 Eh
Sum of electronic and thermal Enthalpies -1470.135926 Eh
Sum of electronic and thermal Free Energies -1470.199399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2697 -0.9456 -0.7349 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5316 -99.5509 -99.0923 -1.7504 -10.8880 0.3859

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