GENERAL INFO

Title: 000223458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4
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: -606.412246997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0012 -0.6334 -2.0634 2.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6806 -74.9245 -90.2410 3.8366 -5.8792 -6.4140

JOB |

Energies

Energy Value Units
SCF Done: -606.412259258 Eh
Zero-point correction 0.208974 Eh
Thermal correction to Energy 0.221139 Eh
Thermal correction to Enthalpy 0.222083 Eh
Thermal correction to Gibbs Free Energy 0.167036 Eh
Sum of electronic and zero-point Energies -606.203285 Eh
Sum of electronic and thermal Energies -606.191120 Eh
Sum of electronic and thermal Enthalpies -606.190176 Eh
Sum of electronic and thermal Free Energies -606.245223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0409 0.7347 -2.0095 2.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2970 -75.5917 -90.2649 3.6937 5.4496 6.7645

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