GENERAL INFO

Title: 000077567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58689
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: -486.296005734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2427 -3.3314 -1.5251 4.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3267 -75.3530 -77.5651 1.4597 -4.0375 -1.8773

JOB |

Energies

Energy Value Units
SCF Done: -486.296036017 Eh
Zero-point correction 0.117947 Eh
Thermal correction to Energy 0.127874 Eh
Thermal correction to Enthalpy 0.128818 Eh
Thermal correction to Gibbs Free Energy 0.079063 Eh
Sum of electronic and zero-point Energies -486.178089 Eh
Sum of electronic and thermal Energies -486.168162 Eh
Sum of electronic and thermal Enthalpies -486.167218 Eh
Sum of electronic and thermal Free Energies -486.216973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1226 4.1640 1.4482 4.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0559 -75.4875 -75.8993 -10.5664 0.9257 -0.6559

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