GENERAL INFO

Title: 000198653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 3 F 3 N 3 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: -2697.58163894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7675 4.7869 -1.5738 6.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2895 -138.5994 -147.6938 -4.5025 0.3570 7.3823

JOB |

Energies

Energy Value Units
SCF Done: -2697.58165120 Eh
Zero-point correction 0.112883 Eh
Thermal correction to Energy 0.132508 Eh
Thermal correction to Enthalpy 0.133452 Eh
Thermal correction to Gibbs Free Energy 0.062061 Eh
Sum of electronic and zero-point Energies -2697.468768 Eh
Sum of electronic and thermal Energies -2697.449143 Eh
Sum of electronic and thermal Enthalpies -2697.448199 Eh
Sum of electronic and thermal Free Energies -2697.519591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0486 5.2974 -1.4949 6.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7905 -141.3108 -148.6142 -5.4790 -1.8169 6.9713

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