GENERAL INFO

Title: 000297005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IN2O4
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: -769.079487593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4986 -1.2533 -0.0096 1.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7144 -88.4100 -113.8274 -0.2706 -1.3182 -1.8457

JOB |

Energies

Energy Value Units
SCF Done: -769.079452668 Eh
Zero-point correction 0.171594 Eh
Thermal correction to Energy 0.188598 Eh
Thermal correction to Enthalpy 0.189543 Eh
Thermal correction to Gibbs Free Energy 0.123980 Eh
Sum of electronic and zero-point Energies -768.907859 Eh
Sum of electronic and thermal Energies -768.890854 Eh
Sum of electronic and thermal Enthalpies -768.889910 Eh
Sum of electronic and thermal Free Energies -768.955473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1239 0.7464 -0.0225 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7031 -103.0402 -113.6808 -22.4474 -1.2315 1.8334

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