GENERAL INFO

Title: 000105447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 9 N 1 O 4 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: -2037.35400115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8376 -3.0457 -0.4304 4.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9148 -143.5767 -154.7251 2.5982 -4.3042 2.7488

JOB |

Energies

Energy Value Units
SCF Done: -2037.35403199 Eh
Zero-point correction 0.206830 Eh
Thermal correction to Energy 0.234630 Eh
Thermal correction to Enthalpy 0.235574 Eh
Thermal correction to Gibbs Free Energy 0.145240 Eh
Sum of electronic and zero-point Energies -2037.147202 Eh
Sum of electronic and thermal Energies -2037.119402 Eh
Sum of electronic and thermal Enthalpies -2037.118458 Eh
Sum of electronic and thermal Free Energies -2037.208792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9118 -2.7913 1.0489 4.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6819 -143.9071 -154.4616 -0.3337 -5.2436 -3.1478

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