GENERAL INFO

Title: 000270798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IN2O6
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: -919.571983947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3143 -0.8805 2.7364 8.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0694 -120.0540 -121.1302 8.5951 -7.7491 3.0917

JOB |

Energies

Energy Value Units
SCF Done: -919.571970158 Eh
Zero-point correction 0.185913 Eh
Thermal correction to Energy 0.202810 Eh
Thermal correction to Enthalpy 0.203754 Eh
Thermal correction to Gibbs Free Energy 0.137867 Eh
Sum of electronic and zero-point Energies -919.386057 Eh
Sum of electronic and thermal Energies -919.369160 Eh
Sum of electronic and thermal Enthalpies -919.368216 Eh
Sum of electronic and thermal Free Energies -919.434103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2953 -5.8963 1.7312 8.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1291 -118.4480 -117.7609 13.0940 -1.1768 1.4164

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