GENERAL INFO

Title: 000206164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8IN3
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: -484.681242352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8903 -1.2184 0.0045 4.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8028 -84.2979 -86.9150 0.5581 0.0052 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -484.681182897 Eh
Zero-point correction 0.147189 Eh
Thermal correction to Energy 0.157555 Eh
Thermal correction to Enthalpy 0.158500 Eh
Thermal correction to Gibbs Free Energy 0.109476 Eh
Sum of electronic and zero-point Energies -484.533994 Eh
Sum of electronic and thermal Energies -484.523627 Eh
Sum of electronic and thermal Enthalpies -484.522683 Eh
Sum of electronic and thermal Free Energies -484.571707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0663 0.2990 0.0017 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0181 -82.7024 -86.9154 3.5443 0.0024 0.0027

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