GENERAL INFO

Title: 000090105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57585
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: -485.835390154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4315 -0.2497 -0.2066 5.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2834 -79.2455 -88.9677 2.2168 1.1304 2.3720

JOB |

Energies

Energy Value Units
SCF Done: -485.835364243 Eh
Zero-point correction 0.168243 Eh
Thermal correction to Energy 0.180864 Eh
Thermal correction to Enthalpy 0.181808 Eh
Thermal correction to Gibbs Free Energy 0.126398 Eh
Sum of electronic and zero-point Energies -485.667121 Eh
Sum of electronic and thermal Energies -485.654500 Eh
Sum of electronic and thermal Enthalpies -485.653556 Eh
Sum of electronic and thermal Free Energies -485.708967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4276 -0.3886 0.0038 5.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5100 -78.6555 -89.5356 2.8328 -0.0200 0.0166

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