GENERAL INFO

Title: 000129477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 I 1 N 4
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: -541.189354254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4534 -0.4078 0.4267 3.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2745 -88.7768 -91.6959 8.0007 -8.1382 -9.2034

JOB |

Energies

Energy Value Units
SCF Done: -541.189401771 Eh
Zero-point correction 0.186803 Eh
Thermal correction to Energy 0.200815 Eh
Thermal correction to Enthalpy 0.201759 Eh
Thermal correction to Gibbs Free Energy 0.143638 Eh
Sum of electronic and zero-point Energies -541.002599 Eh
Sum of electronic and thermal Energies -540.988587 Eh
Sum of electronic and thermal Enthalpies -540.987643 Eh
Sum of electronic and thermal Free Energies -541.045764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4804 -0.4080 -0.0010 3.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6243 -73.3203 -99.5175 -14.7999 0.7328 0.0812

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