GENERAL INFO

Title: 000039437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 I 1 N 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: -485.891726239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0750 0.3608 1.1082 2.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0000 -85.1521 -82.8306 -5.9357 2.9747 0.1537

JOB |

Energies

Energy Value Units
SCF Done: -485.891741744 Eh
Zero-point correction 0.170695 Eh
Thermal correction to Energy 0.182995 Eh
Thermal correction to Enthalpy 0.183939 Eh
Thermal correction to Gibbs Free Energy 0.129427 Eh
Sum of electronic and zero-point Energies -485.721047 Eh
Sum of electronic and thermal Energies -485.708747 Eh
Sum of electronic and thermal Enthalpies -485.707803 Eh
Sum of electronic and thermal Free Energies -485.762315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0534 0.5545 -1.0688 2.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0387 -85.0232 -83.0343 2.3024 2.4059 -1.3810

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