GENERAL INFO

Title: 000104521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 F 9 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1945.11473235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.9665 3.2598 2.4082 23.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0159 -147.2400 -134.1021 -10.8442 4.1802 -2.7284

JOB |

Energies

Energy Value Units
SCF Done: -1945.11463076 Eh
Zero-point correction 0.274877 Eh
Thermal correction to Energy 0.301274 Eh
Thermal correction to Enthalpy 0.302218 Eh
Thermal correction to Gibbs Free Energy 0.217776 Eh
Sum of electronic and zero-point Energies -1944.839754 Eh
Sum of electronic and thermal Energies -1944.813357 Eh
Sum of electronic and thermal Enthalpies -1944.812413 Eh
Sum of electronic and thermal Free Energies -1944.896855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.6760 -4.5101 -2.7159 22.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8273 -144.5066 -134.6671 18.7747 -3.5429 -3.9309

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