GENERAL INFO

Title: 000256025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11IN2O6
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: -920.734699465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0532 -0.9736 1.4080 5.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5184 -123.2347 -116.1254 8.3359 -3.3954 2.4569

JOB |

Energies

Energy Value Units
SCF Done: -920.734616854 Eh
Zero-point correction 0.207795 Eh
Thermal correction to Energy 0.225653 Eh
Thermal correction to Enthalpy 0.226597 Eh
Thermal correction to Gibbs Free Energy 0.159486 Eh
Sum of electronic and zero-point Energies -920.526822 Eh
Sum of electronic and thermal Energies -920.508964 Eh
Sum of electronic and thermal Enthalpies -920.508020 Eh
Sum of electronic and thermal Free Energies -920.575131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6689 -3.7876 0.8088 5.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9659 -123.2829 -116.9856 -0.4699 4.6338 -0.4710

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