GENERAL INFO

Title: 000155768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 1 N 1 O 5
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: -749.726939046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4479 -4.8974 -1.6744 6.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2372 -103.2542 -102.0018 11.1488 7.6248 -0.8539

JOB |

Energies

Energy Value Units
SCF Done: -749.726969789 Eh
Zero-point correction 0.132774 Eh
Thermal correction to Energy 0.147571 Eh
Thermal correction to Enthalpy 0.148515 Eh
Thermal correction to Gibbs Free Energy 0.087203 Eh
Sum of electronic and zero-point Energies -749.594196 Eh
Sum of electronic and thermal Energies -749.579399 Eh
Sum of electronic and thermal Enthalpies -749.578455 Eh
Sum of electronic and thermal Free Energies -749.639766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2267 3.3603 -0.2546 6.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8092 -92.8941 -101.9589 -23.0432 0.6864 0.3167

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