GENERAL INFO

Title: 000251709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11IN6O
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: -839.862302569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1080 -3.9151 1.0788 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0953 -117.1557 -129.2404 7.6083 -2.3143 -3.1981

JOB |

Energies

Energy Value Units
SCF Done: -839.862362821 Eh
Zero-point correction 0.219091 Eh
Thermal correction to Energy 0.236684 Eh
Thermal correction to Enthalpy 0.237628 Eh
Thermal correction to Gibbs Free Energy 0.170779 Eh
Sum of electronic and zero-point Energies -839.643271 Eh
Sum of electronic and thermal Energies -839.625679 Eh
Sum of electronic and thermal Enthalpies -839.624735 Eh
Sum of electronic and thermal Free Energies -839.691583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9340 4.2296 -0.0061 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8737 -116.4258 -130.0453 -14.6738 0.0729 0.0175

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