GENERAL INFO

Title: 000244097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N6O3
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: -1056.66001863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6148 6.1620 -0.1039 6.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6699 -119.9473 -131.0092 1.4211 1.4643 0.3777

JOB |

Energies

Energy Value Units
SCF Done: -1056.66002314 Eh
Zero-point correction 0.271570 Eh
Thermal correction to Energy 0.291566 Eh
Thermal correction to Enthalpy 0.292510 Eh
Thermal correction to Gibbs Free Energy 0.221695 Eh
Sum of electronic and zero-point Energies -1056.388453 Eh
Sum of electronic and thermal Energies -1056.368457 Eh
Sum of electronic and thermal Enthalpies -1056.367513 Eh
Sum of electronic and thermal Free Energies -1056.438328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4427 6.2327 0.0680 6.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4282 -120.8155 -131.0574 -2.1012 0.4949 -0.6568

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