GENERAL INFO

Title: 000227086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O4
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: -1061.57985510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0060 -3.9992 3.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1274 -117.6064 -131.7700 -0.3671 -0.0069 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -1061.57986512 Eh
Zero-point correction 0.288498 Eh
Thermal correction to Energy 0.311201 Eh
Thermal correction to Enthalpy 0.312145 Eh
Thermal correction to Gibbs Free Energy 0.234167 Eh
Sum of electronic and zero-point Energies -1061.291367 Eh
Sum of electronic and thermal Energies -1061.268664 Eh
Sum of electronic and thermal Enthalpies -1061.267720 Eh
Sum of electronic and thermal Free Energies -1061.345698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0048 -3.9996 3.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2590 -117.4790 -133.8230 1.3994 0.0156 0.0085

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