GENERAL INFO

Title: 000179686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -545.026165304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8068 4.4318 0.0005 6.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0894 -86.3496 -96.3788 -7.7921 0.0028 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -545.026098487 Eh
Zero-point correction 0.186125 Eh
Thermal correction to Energy 0.199829 Eh
Thermal correction to Enthalpy 0.200773 Eh
Thermal correction to Gibbs Free Energy 0.142834 Eh
Sum of electronic and zero-point Energies -544.839974 Eh
Sum of electronic and thermal Energies -544.826270 Eh
Sum of electronic and thermal Enthalpies -544.825326 Eh
Sum of electronic and thermal Free Energies -544.883265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9865 4.2288 0.0026 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3771 -86.7302 -96.3790 14.6409 0.0129 -0.0095

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