GENERAL INFO

Title: 000141005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 3 N 1 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: -1518.16039221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0751 -2.4897 -0.3742 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5780 -88.0788 -94.8628 -1.0979 -0.2242 1.0987

JOB |

Energies

Energy Value Units
SCF Done: -1518.16031595 Eh
Zero-point correction 0.092890 Eh
Thermal correction to Energy 0.104865 Eh
Thermal correction to Enthalpy 0.105809 Eh
Thermal correction to Gibbs Free Energy 0.052273 Eh
Sum of electronic and zero-point Energies -1518.067425 Eh
Sum of electronic and thermal Energies -1518.055451 Eh
Sum of electronic and thermal Enthalpies -1518.054507 Eh
Sum of electronic and thermal Free Energies -1518.108043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3819 2.4901 -0.0069 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6542 -88.4979 -95.0354 4.7772 -0.0188 0.0090

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