GENERAL INFO

Title: 000285835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2
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: -910.195687826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9323 2.1013 1.8281 7.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5832 -100.5860 -123.0930 -22.6554 9.3126 0.2975

JOB |

Energies

Energy Value Units
SCF Done: -910.195686801 Eh
Zero-point correction 0.263957 Eh
Thermal correction to Energy 0.281497 Eh
Thermal correction to Enthalpy 0.282441 Eh
Thermal correction to Gibbs Free Energy 0.214728 Eh
Sum of electronic and zero-point Energies -909.931730 Eh
Sum of electronic and thermal Energies -909.914190 Eh
Sum of electronic and thermal Enthalpies -909.913246 Eh
Sum of electronic and thermal Free Energies -909.980958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9730 1.9488 1.8420 7.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7069 -101.7431 -122.3432 -23.2210 7.6569 0.9409

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