GENERAL INFO

Title: 000239993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N4
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: -570.801279540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1392 -0.9806 -0.0761 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0534 -73.2566 -81.4892 -3.1735 1.1717 -0.5968

JOB |

Energies

Energy Value Units
SCF Done: -570.801276454 Eh
Zero-point correction 0.244330 Eh
Thermal correction to Energy 0.258827 Eh
Thermal correction to Enthalpy 0.259772 Eh
Thermal correction to Gibbs Free Energy 0.202809 Eh
Sum of electronic and zero-point Energies -570.556947 Eh
Sum of electronic and thermal Energies -570.542449 Eh
Sum of electronic and thermal Enthalpies -570.541505 Eh
Sum of electronic and thermal Free Energies -570.598468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1402 -0.9815 -0.0025 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0410 -73.3039 -81.5868 -3.2977 0.0012 0.0013

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