GENERAL INFO

Title: 000247696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9IN6O
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: -800.618261747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4289 -3.8725 1.0431 5.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1698 -110.3988 -123.2857 -8.8426 2.2895 -3.2835

JOB |

Energies

Energy Value Units
SCF Done: -800.618312004 Eh
Zero-point correction 0.191894 Eh
Thermal correction to Energy 0.207611 Eh
Thermal correction to Enthalpy 0.208555 Eh
Thermal correction to Gibbs Free Energy 0.146698 Eh
Sum of electronic and zero-point Energies -800.426418 Eh
Sum of electronic and thermal Energies -800.410701 Eh
Sum of electronic and thermal Enthalpies -800.409757 Eh
Sum of electronic and thermal Free Energies -800.471614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 4.1792 0.0034 5.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4316 -109.2609 -124.0678 -15.9078 -0.0741 -0.0257

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