GENERAL INFO

Title: 000178196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1536.52906664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5761 -2.8719 1.0076 6.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0066 -96.7190 -94.2878 1.7256 1.5166 0.2601

JOB |

Energies

Energy Value Units
SCF Done: -1536.52907557 Eh
Zero-point correction 0.124101 Eh
Thermal correction to Energy 0.138659 Eh
Thermal correction to Enthalpy 0.139603 Eh
Thermal correction to Gibbs Free Energy 0.079104 Eh
Sum of electronic and zero-point Energies -1536.404975 Eh
Sum of electronic and thermal Energies -1536.390416 Eh
Sum of electronic and thermal Enthalpies -1536.389472 Eh
Sum of electronic and thermal Free Energies -1536.449972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3208 -3.4588 0.2863 6.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7169 -98.6998 -94.4103 0.8667 1.5094 -0.4372

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