GENERAL INFO

Title: 000132791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 I 1 N 3 O 4
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: -885.518449221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8523 4.2906 0.4664 7.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5539 -113.8536 -115.7401 10.8984 7.5949 3.0871

JOB |

Energies

Energy Value Units
SCF Done: -885.518483374 Eh
Zero-point correction 0.179083 Eh
Thermal correction to Energy 0.195023 Eh
Thermal correction to Enthalpy 0.195967 Eh
Thermal correction to Gibbs Free Energy 0.132376 Eh
Sum of electronic and zero-point Energies -885.339400 Eh
Sum of electronic and thermal Energies -885.323461 Eh
Sum of electronic and thermal Enthalpies -885.322517 Eh
Sum of electronic and thermal Free Energies -885.386107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8931 4.1920 -0.7566 7.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3275 -111.6353 -118.4815 18.8194 0.9674 0.2774

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