GENERAL INFO

Title: 000298446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187501
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: -643.281344678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8417 -0.6827 1.9583 7.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3943 -92.6823 -81.2667 2.2517 -13.0273 -2.0679

JOB |

Energies

Energy Value Units
SCF Done: -643.281326079 Eh
Zero-point correction 0.191403 Eh
Thermal correction to Energy 0.203847 Eh
Thermal correction to Enthalpy 0.204791 Eh
Thermal correction to Gibbs Free Energy 0.151446 Eh
Sum of electronic and zero-point Energies -643.089923 Eh
Sum of electronic and thermal Energies -643.077479 Eh
Sum of electronic and thermal Enthalpies -643.076535 Eh
Sum of electronic and thermal Free Energies -643.129880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9128 1.8221 -0.0005 7.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1167 -79.5864 -93.0164 -13.4870 -0.0483 0.0040

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