GENERAL INFO

Title: 000065437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 I 3 N 3 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: -1075.98307656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5441 1.4019 1.9692 2.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8190 -162.4772 -190.9703 -5.2564 9.2075 27.1519

JOB |

Energies

Energy Value Units
SCF Done: -1075.98304694 Eh
Zero-point correction 0.240212 Eh
Thermal correction to Energy 0.266698 Eh
Thermal correction to Enthalpy 0.267642 Eh
Thermal correction to Gibbs Free Energy 0.176155 Eh
Sum of electronic and zero-point Energies -1075.742835 Eh
Sum of electronic and thermal Energies -1075.716349 Eh
Sum of electronic and thermal Enthalpies -1075.715405 Eh
Sum of electronic and thermal Free Energies -1075.806892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6907 -1.6161 -1.6606 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2885 -155.7962 -196.1881 5.8267 -10.7986 22.5923

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