GENERAL INFO

Title: 000074320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 I 2 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: -573.278980333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4282 0.0010 -1.6884 4.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5747 -98.7599 -117.1598 0.0104 -1.7567 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -573.278980918 Eh
Zero-point correction 0.115582 Eh
Thermal correction to Energy 0.130154 Eh
Thermal correction to Enthalpy 0.131098 Eh
Thermal correction to Gibbs Free Energy 0.069320 Eh
Sum of electronic and zero-point Energies -573.163399 Eh
Sum of electronic and thermal Energies -573.148827 Eh
Sum of electronic and thermal Enthalpies -573.147883 Eh
Sum of electronic and thermal Free Energies -573.209661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -4.4249 -1.6969 4.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7600 -120.2113 -117.7408 0.0014 0.0001 0.1057

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