GENERAL INFO

Title: 000263682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4
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: -643.172788656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 -5.8360 -0.7508 6.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8493 -87.0819 -103.0584 -4.5770 2.4744 3.1510

JOB |

Energies

Energy Value Units
SCF Done: -643.172738609 Eh
Zero-point correction 0.182882 Eh
Thermal correction to Energy 0.199088 Eh
Thermal correction to Enthalpy 0.200033 Eh
Thermal correction to Gibbs Free Energy 0.139910 Eh
Sum of electronic and zero-point Energies -642.989857 Eh
Sum of electronic and thermal Energies -642.973650 Eh
Sum of electronic and thermal Enthalpies -642.972706 Eh
Sum of electronic and thermal Free Energies -643.032829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 6.0661 -0.0021 6.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6640 -87.5768 -102.8112 0.0235 -3.0631 -0.0062

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