GENERAL INFO

Title: 000093223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -446.583564401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 0.5054 -0.0001 2.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0080 -71.1179 -83.3617 5.1509 -0.0032 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -446.583589977 Eh
Zero-point correction 0.140459 Eh
Thermal correction to Energy 0.150776 Eh
Thermal correction to Enthalpy 0.151720 Eh
Thermal correction to Gibbs Free Energy 0.102158 Eh
Sum of electronic and zero-point Energies -446.443131 Eh
Sum of electronic and thermal Energies -446.432814 Eh
Sum of electronic and thermal Enthalpies -446.431870 Eh
Sum of electronic and thermal Free Energies -446.481432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0928 0.3706 -0.0001 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6808 -70.3892 -83.3609 3.7135 -0.0027 -0.0005

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