GENERAL INFO

Title: 000178200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 F 3 N 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: -1689.97531351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8775 3.1160 0.8207 6.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1544 -120.7563 -112.8451 5.7603 -0.8210 -1.7910

JOB |

Energies

Energy Value Units
SCF Done: -1689.97528241 Eh
Zero-point correction 0.171283 Eh
Thermal correction to Energy 0.187249 Eh
Thermal correction to Enthalpy 0.188194 Eh
Thermal correction to Gibbs Free Energy 0.124865 Eh
Sum of electronic and zero-point Energies -1689.803999 Eh
Sum of electronic and thermal Energies -1689.788033 Eh
Sum of electronic and thermal Enthalpies -1689.787089 Eh
Sum of electronic and thermal Free Energies -1689.850418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7467 -3.3185 -0.9417 6.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9531 -122.0373 -113.4251 -5.2482 1.2225 -2.4336

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