GENERAL INFO

Title: 000297738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClF3N2S
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: -1651.95348400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1273 -1.2962 0.1868 3.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9656 -108.7602 -115.2464 -18.9412 -1.4892 0.4204

JOB |

Energies

Energy Value Units
SCF Done: -1651.95347135 Eh
Zero-point correction 0.166828 Eh
Thermal correction to Energy 0.182578 Eh
Thermal correction to Enthalpy 0.183523 Eh
Thermal correction to Gibbs Free Energy 0.120982 Eh
Sum of electronic and zero-point Energies -1651.786643 Eh
Sum of electronic and thermal Energies -1651.770893 Eh
Sum of electronic and thermal Enthalpies -1651.769949 Eh
Sum of electronic and thermal Free Energies -1651.832489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1965 1.1287 0.0529 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5577 -107.1170 -115.3356 -19.9197 1.6572 0.1174

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