GENERAL INFO

Title: 000118686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 9 N 1 O 3 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: -1886.10645970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1866 0.7660 -2.3557 4.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1341 -133.3575 -142.0040 9.2227 0.4221 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1886.10642115 Eh
Zero-point correction 0.192402 Eh
Thermal correction to Energy 0.218000 Eh
Thermal correction to Enthalpy 0.218944 Eh
Thermal correction to Gibbs Free Energy 0.133120 Eh
Sum of electronic and zero-point Energies -1885.914020 Eh
Sum of electronic and thermal Energies -1885.888421 Eh
Sum of electronic and thermal Enthalpies -1885.887477 Eh
Sum of electronic and thermal Free Energies -1885.973301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2719 -0.7226 2.2505 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6357 -132.3557 -141.8914 -9.4327 0.2067 -0.4735

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