GENERAL INFO

Title: 000245275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HClF3N3S
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: -1550.19294823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0838 2.0732 -0.0016 5.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3272 -95.5769 -91.8372 8.0742 -0.0638 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1550.19293929 Eh
Zero-point correction 0.069007 Eh
Thermal correction to Energy 0.080583 Eh
Thermal correction to Enthalpy 0.081527 Eh
Thermal correction to Gibbs Free Energy 0.028953 Eh
Sum of electronic and zero-point Energies -1550.123932 Eh
Sum of electronic and thermal Energies -1550.112356 Eh
Sum of electronic and thermal Enthalpies -1550.111412 Eh
Sum of electronic and thermal Free Energies -1550.163986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1520 -1.8975 -0.0098 5.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1866 -95.8539 -91.8375 -7.9845 0.0338 -0.0039

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