GENERAL INFO

Title: 000297239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O3
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: -1018.56931917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3260 4.7986 -1.2480 5.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1386 -131.3368 -115.9283 3.8342 -14.8785 -2.7037

JOB |

Energies

Energy Value Units
SCF Done: -1018.56935944 Eh
Zero-point correction 0.266462 Eh
Thermal correction to Energy 0.285679 Eh
Thermal correction to Enthalpy 0.286624 Eh
Thermal correction to Gibbs Free Energy 0.213659 Eh
Sum of electronic and zero-point Energies -1018.302897 Eh
Sum of electronic and thermal Energies -1018.283680 Eh
Sum of electronic and thermal Enthalpies -1018.282736 Eh
Sum of electronic and thermal Free Energies -1018.355701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3349 -4.2724 -2.5110 5.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2697 -120.6937 -126.0558 -12.7309 7.0877 -6.3731

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