GENERAL INFO

Title: 000223702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N6
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: -678.993193067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2050 -3.1769 0.0028 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0295 -75.5762 -92.0861 -9.1508 0.0597 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -678.993132845 Eh
Zero-point correction 0.236609 Eh
Thermal correction to Energy 0.251492 Eh
Thermal correction to Enthalpy 0.252437 Eh
Thermal correction to Gibbs Free Energy 0.191738 Eh
Sum of electronic and zero-point Energies -678.756524 Eh
Sum of electronic and thermal Energies -678.741640 Eh
Sum of electronic and thermal Enthalpies -678.740696 Eh
Sum of electronic and thermal Free Energies -678.801395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9953 3.3132 0.0035 3.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2169 -77.5449 -92.0854 -10.2470 -0.0788 0.0806

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