GENERAL INFO

Title: 000105457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -2038.57582076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6629 1.3899 -4.2565 5.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6849 -153.0250 -154.2892 -6.2353 5.6366 11.2367

JOB |

Energies

Energy Value Units
SCF Done: -2038.57574568 Eh
Zero-point correction 0.229565 Eh
Thermal correction to Energy 0.257367 Eh
Thermal correction to Enthalpy 0.258311 Eh
Thermal correction to Gibbs Free Energy 0.167738 Eh
Sum of electronic and zero-point Energies -2038.346181 Eh
Sum of electronic and thermal Energies -2038.318379 Eh
Sum of electronic and thermal Enthalpies -2038.317435 Eh
Sum of electronic and thermal Free Energies -2038.408008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0804 1.7008 -4.5911 5.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3461 -149.2215 -154.5280 -8.3071 8.3194 9.3945

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