GENERAL INFO

Title: 000159197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 F 17 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: -3220.60259003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6078 0.5160 -1.2835 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6472 -224.8927 -216.8560 -0.4509 -2.8528 -4.6470

JOB |

Energies

Energy Value Units
SCF Done: -3220.60250512 Eh
Zero-point correction 0.223161 Eh
Thermal correction to Energy 0.259931 Eh
Thermal correction to Enthalpy 0.260875 Eh
Thermal correction to Gibbs Free Energy 0.151015 Eh
Sum of electronic and zero-point Energies -3220.379345 Eh
Sum of electronic and thermal Energies -3220.342574 Eh
Sum of electronic and thermal Enthalpies -3220.341630 Eh
Sum of electronic and thermal Free Energies -3220.451490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4896 -1.3590 1.0689 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4788 -223.1285 -215.8905 -11.8565 -0.7555 -3.4157

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