GENERAL INFO

Title: 000139387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71408
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: -466.542305674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6664 2.7162 -0.0002 2.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6612 -74.3875 -84.2914 13.9967 -0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -466.542221952 Eh
Zero-point correction 0.131436 Eh
Thermal correction to Energy 0.141939 Eh
Thermal correction to Enthalpy 0.142883 Eh
Thermal correction to Gibbs Free Energy 0.093176 Eh
Sum of electronic and zero-point Energies -466.410786 Eh
Sum of electronic and thermal Energies -466.400283 Eh
Sum of electronic and thermal Enthalpies -466.399339 Eh
Sum of electronic and thermal Free Energies -466.449046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5952 -2.2969 -0.0002 2.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8833 -56.9054 -84.2907 6.8064 0.0004 0.0008

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