GENERAL INFO

Title: 000270068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4
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: -1060.52130799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6147 -0.0367 -2.3095 6.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2304 -127.2002 -131.1306 -22.7994 -1.8050 2.2935

JOB |

Energies

Energy Value Units
SCF Done: -1060.52130970 Eh
Zero-point correction 0.270605 Eh
Thermal correction to Energy 0.290560 Eh
Thermal correction to Enthalpy 0.291504 Eh
Thermal correction to Gibbs Free Energy 0.218600 Eh
Sum of electronic and zero-point Energies -1060.250704 Eh
Sum of electronic and thermal Energies -1060.230750 Eh
Sum of electronic and thermal Enthalpies -1060.229806 Eh
Sum of electronic and thermal Free Energies -1060.302710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6390 1.9008 -1.2012 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5623 -132.0896 -130.2969 -5.2590 -21.1198 -2.5729

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