GENERAL INFO

Title: 000241933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6
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: -755.141885472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9500 -2.1496 0.2670 3.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2216 -75.0689 -105.0438 -10.8055 0.8913 -4.3543

JOB |

Energies

Energy Value Units
SCF Done: -755.141860224 Eh
Zero-point correction 0.248183 Eh
Thermal correction to Energy 0.264467 Eh
Thermal correction to Enthalpy 0.265411 Eh
Thermal correction to Gibbs Free Energy 0.204198 Eh
Sum of electronic and zero-point Energies -754.893677 Eh
Sum of electronic and thermal Energies -754.877393 Eh
Sum of electronic and thermal Enthalpies -754.876449 Eh
Sum of electronic and thermal Free Energies -754.937663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0642 -2.0013 -0.0056 3.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2832 -75.5887 -105.6817 11.2479 0.1177 0.0739

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