GENERAL INFO

Title: 000060860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45265
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: -485.896146130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6917 0.5090 0.1869 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9542 -84.9513 -82.7435 5.6562 5.6744 8.2244

JOB |

Energies

Energy Value Units
SCF Done: -485.896210006 Eh
Zero-point correction 0.170489 Eh
Thermal correction to Energy 0.182915 Eh
Thermal correction to Enthalpy 0.183860 Eh
Thermal correction to Gibbs Free Energy 0.129101 Eh
Sum of electronic and zero-point Energies -485.725721 Eh
Sum of electronic and thermal Energies -485.713295 Eh
Sum of electronic and thermal Enthalpies -485.712350 Eh
Sum of electronic and thermal Free Energies -485.767109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3885 -1.9109 0.0212 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5932 -72.3821 -92.1257 -10.0413 0.6957 0.3153

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