GENERAL INFO

Title: 000279234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O2
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: -834.056700181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0805 -0.0003 -0.0001 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2629 -91.8458 -108.2049 -0.0003 -0.0011 -4.7161

JOB |

Energies

Energy Value Units
SCF Done: -834.056702606 Eh
Zero-point correction 0.252079 Eh
Thermal correction to Energy 0.267846 Eh
Thermal correction to Enthalpy 0.268790 Eh
Thermal correction to Gibbs Free Energy 0.208891 Eh
Sum of electronic and zero-point Energies -833.804624 Eh
Sum of electronic and thermal Energies -833.788857 Eh
Sum of electronic and thermal Enthalpies -833.787912 Eh
Sum of electronic and thermal Free Energies -833.847811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0806 0.0000 0.0000 3.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3014 -92.0208 -108.0293 0.0000 0.0000 5.0088

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