GENERAL INFO

Title: 000243104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147970
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: -1550.18997159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3861 -3.0318 0.2887 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2002 -88.2584 -91.8532 -8.2529 0.5464 -0.3225

JOB |

Energies

Energy Value Units
SCF Done: -1550.18996575 Eh
Zero-point correction 0.068810 Eh
Thermal correction to Energy 0.080376 Eh
Thermal correction to Enthalpy 0.081320 Eh
Thermal correction to Gibbs Free Energy 0.029464 Eh
Sum of electronic and zero-point Energies -1550.121155 Eh
Sum of electronic and thermal Energies -1550.109590 Eh
Sum of electronic and thermal Enthalpies -1550.108645 Eh
Sum of electronic and thermal Free Energies -1550.160502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1699 4.0041 -0.0034 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2690 -83.6322 -91.8791 -2.1200 -0.0079 -0.0020

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