GENERAL INFO

Title: 000245551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152354
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: -910.246791713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0045 0.0000 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3289 -126.0021 -102.5755 0.0002 -26.1136 -0.0292

JOB |

Energies

Energy Value Units
SCF Done: -910.246869914 Eh
Zero-point correction 0.264646 Eh
Thermal correction to Energy 0.282637 Eh
Thermal correction to Enthalpy 0.283581 Eh
Thermal correction to Gibbs Free Energy 0.217988 Eh
Sum of electronic and zero-point Energies -909.982224 Eh
Sum of electronic and thermal Energies -909.964233 Eh
Sum of electronic and thermal Enthalpies -909.963289 Eh
Sum of electronic and thermal Free Energies -910.028882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0045 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2341 -105.6666 -126.0068 -22.9386 -0.0032 0.0009

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