GENERAL INFO

Title: 000105448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 11 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: -2274.92054552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7023 -2.0912 3.1261 4.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6033 -166.8820 -170.3782 -3.6420 -4.0922 -2.7379

JOB |

Energies

Energy Value Units
SCF Done: -2274.92050304 Eh
Zero-point correction 0.217688 Eh
Thermal correction to Energy 0.248621 Eh
Thermal correction to Enthalpy 0.249565 Eh
Thermal correction to Gibbs Free Energy 0.149965 Eh
Sum of electronic and zero-point Energies -2274.702815 Eh
Sum of electronic and thermal Energies -2274.671882 Eh
Sum of electronic and thermal Enthalpies -2274.670938 Eh
Sum of electronic and thermal Free Energies -2274.770538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6062 -2.2719 3.0798 4.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3900 -170.7299 -165.7371 -6.2191 -1.6922 -1.2511

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