GENERAL INFO

Title: 000209127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -910.851216477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 8.3751 0.0022 8.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
84.9454 -81.7587 -112.4240 -0.0258 17.7338 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -910.851216587 Eh
Zero-point correction 0.289782 Eh
Thermal correction to Energy 0.308049 Eh
Thermal correction to Enthalpy 0.308993 Eh
Thermal correction to Gibbs Free Energy 0.239601 Eh
Sum of electronic and zero-point Energies -910.561434 Eh
Sum of electronic and thermal Energies -910.543167 Eh
Sum of electronic and thermal Enthalpies -910.542223 Eh
Sum of electronic and thermal Free Energies -910.611615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -10.0300 -0.0003 10.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
86.0106 -78.5885 -113.4902 -0.0001 -10.1405 -0.0007

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