GENERAL INFO

Title: 000198710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -538.827656371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -0.9686 0.0144 1.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6755 -77.8920 -95.5428 -2.6064 0.4527 -0.0607

JOB |

Energies

Energy Value Units
SCF Done: -538.827581227 Eh
Zero-point correction 0.144200 Eh
Thermal correction to Energy 0.155333 Eh
Thermal correction to Enthalpy 0.156278 Eh
Thermal correction to Gibbs Free Energy 0.105670 Eh
Sum of electronic and zero-point Energies -538.683381 Eh
Sum of electronic and thermal Energies -538.672248 Eh
Sum of electronic and thermal Enthalpies -538.671304 Eh
Sum of electronic and thermal Free Energies -538.721911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1861 -1.1488 0.0000 1.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7247 -75.8554 -95.5536 4.3342 0.0313 -0.0060

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