GENERAL INFO

Title: 000288265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184300
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: -1060.31979061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7747 4.3545 -1.3852 7.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0131 -125.2029 -135.7681 4.2276 4.0403 9.3347

JOB |

Energies

Energy Value Units
SCF Done: -1060.31981057 Eh
Zero-point correction 0.270507 Eh
Thermal correction to Energy 0.289811 Eh
Thermal correction to Enthalpy 0.290755 Eh
Thermal correction to Gibbs Free Energy 0.219666 Eh
Sum of electronic and zero-point Energies -1060.049303 Eh
Sum of electronic and thermal Energies -1060.030000 Eh
Sum of electronic and thermal Enthalpies -1060.029056 Eh
Sum of electronic and thermal Free Energies -1060.100145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7689 -4.4668 -0.9995 7.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3010 -137.3500 -123.2924 -1.2336 -3.4920 8.0491

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