GENERAL INFO

Title: 000138455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 I 1 N 1 O 2
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: -486.280930378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5273 -2.0231 0.1554 5.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1621 -76.0610 -80.5693 -6.0068 -1.1635 1.7926

JOB |

Energies

Energy Value Units
SCF Done: -486.280906861 Eh
Zero-point correction 0.116346 Eh
Thermal correction to Energy 0.126964 Eh
Thermal correction to Enthalpy 0.127908 Eh
Thermal correction to Gibbs Free Energy 0.076853 Eh
Sum of electronic and zero-point Energies -486.164560 Eh
Sum of electronic and thermal Energies -486.153943 Eh
Sum of electronic and thermal Enthalpies -486.152999 Eh
Sum of electronic and thermal Free Energies -486.204054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3285 -4.8569 -0.0052 5.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8539 -84.0904 -80.5389 2.8040 -2.1455 0.5317

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