GENERAL INFO

Title: 000247679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O
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: -760.097431829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2883 5.2860 -0.7756 13.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4044 -97.5624 -99.4035 -13.0673 1.9599 -0.5687

JOB |

Energies

Energy Value Units
SCF Done: -760.097550037 Eh
Zero-point correction 0.271745 Eh
Thermal correction to Energy 0.285587 Eh
Thermal correction to Enthalpy 0.286531 Eh
Thermal correction to Gibbs Free Energy 0.231094 Eh
Sum of electronic and zero-point Energies -759.825805 Eh
Sum of electronic and thermal Energies -759.811963 Eh
Sum of electronic and thermal Enthalpies -759.811019 Eh
Sum of electronic and thermal Free Energies -759.866456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2711 5.3797 -0.1286 13.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5989 -97.7644 -99.5419 14.5841 -0.2045 0.0547

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