GENERAL INFO

Title: 000231430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N6
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: -752.741169705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 -0.8473 0.0766 0.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9959 -84.0821 -103.8681 -2.1031 -0.6496 2.1809

JOB |

Energies

Energy Value Units
SCF Done: -752.741166667 Eh
Zero-point correction 0.205356 Eh
Thermal correction to Energy 0.218743 Eh
Thermal correction to Enthalpy 0.219687 Eh
Thermal correction to Gibbs Free Energy 0.165050 Eh
Sum of electronic and zero-point Energies -752.535811 Eh
Sum of electronic and thermal Energies -752.522424 Eh
Sum of electronic and thermal Enthalpies -752.521479 Eh
Sum of electronic and thermal Free Energies -752.576116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 0.8473 0.1006 0.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9077 -84.0943 -103.9809 -1.9453 0.5427 -1.5933

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