GENERAL INFO

Title: 000022349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -575.507911208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8248 0.0271 2.3656 3.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2785 -97.9325 -98.3680 -0.0146 -8.7049 0.1425

JOB |

Energies

Energy Value Units
SCF Done: -575.507923032 Eh
Zero-point correction 0.119392 Eh
Thermal correction to Energy 0.131994 Eh
Thermal correction to Enthalpy 0.132938 Eh
Thermal correction to Gibbs Free Energy 0.076665 Eh
Sum of electronic and zero-point Energies -575.388531 Eh
Sum of electronic and thermal Energies -575.375930 Eh
Sum of electronic and thermal Enthalpies -575.374985 Eh
Sum of electronic and thermal Free Energies -575.431258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6884 -0.0266 2.5200 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4253 -97.9326 -99.0347 -0.0634 13.8384 -0.1469

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