GENERAL INFO

Title: 000143737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 I 1 N 1 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: -487.308583674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 -2.2598 -0.3232 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0369 -77.6964 -84.9762 -8.1535 -1.4989 0.9475

JOB |

Energies

Energy Value Units
SCF Done: -487.308590539 Eh
Zero-point correction 0.123617 Eh
Thermal correction to Energy 0.134759 Eh
Thermal correction to Enthalpy 0.135703 Eh
Thermal correction to Gibbs Free Energy 0.083191 Eh
Sum of electronic and zero-point Energies -487.184973 Eh
Sum of electronic and thermal Energies -487.173832 Eh
Sum of electronic and thermal Enthalpies -487.172887 Eh
Sum of electronic and thermal Free Energies -487.225399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8118 -2.2248 0.0204 2.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6125 -79.5490 -85.0920 6.9412 0.0575 -0.0421

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