GENERAL INFO

Title: 000006806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 I 3 N 1 O 3
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: -660.478997098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 1.4199 -1.9524 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1483 -123.4311 -143.7705 4.5783 -19.4204 1.1994

JOB |

Energies

Energy Value Units
SCF Done: -660.478968978 Eh
Zero-point correction 0.132662 Eh
Thermal correction to Energy 0.150407 Eh
Thermal correction to Enthalpy 0.151351 Eh
Thermal correction to Gibbs Free Energy 0.081013 Eh
Sum of electronic and zero-point Energies -660.346307 Eh
Sum of electronic and thermal Energies -660.328562 Eh
Sum of electronic and thermal Enthalpies -660.327618 Eh
Sum of electronic and thermal Free Energies -660.397956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0702 1.6095 -1.6867 2.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5708 -122.6223 -148.0210 6.8055 -16.1592 3.4764

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