GENERAL INFO

Title: 000208633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 I 1 N 2 O 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: -466.550020286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2433 0.1004 -0.0440 0.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5858 -60.4316 -82.7254 6.8917 -1.8087 -6.3862

JOB |

Energies

Energy Value Units
SCF Done: -466.550027909 Eh
Zero-point correction 0.131712 Eh
Thermal correction to Energy 0.142138 Eh
Thermal correction to Enthalpy 0.143083 Eh
Thermal correction to Gibbs Free Energy 0.092895 Eh
Sum of electronic and zero-point Energies -466.418316 Eh
Sum of electronic and thermal Energies -466.407890 Eh
Sum of electronic and thermal Enthalpies -466.406945 Eh
Sum of electronic and thermal Free Energies -466.457133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2659 0.0139 0.0213 0.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2146 -57.4044 -84.4172 3.7197 0.0631 -0.0170

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