GENERAL INFO

Title: 000298853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4
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: -946.129127415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3131 -1.2864 -0.1750 9.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3974 -125.9676 -110.4397 -2.5495 -0.3581 -1.7438

JOB |

Energies

Energy Value Units
SCF Done: -946.129094396 Eh
Zero-point correction 0.248912 Eh
Thermal correction to Energy 0.267632 Eh
Thermal correction to Enthalpy 0.268576 Eh
Thermal correction to Gibbs Free Energy 0.200682 Eh
Sum of electronic and zero-point Energies -945.880183 Eh
Sum of electronic and thermal Energies -945.861462 Eh
Sum of electronic and thermal Enthalpies -945.860518 Eh
Sum of electronic and thermal Free Energies -945.928413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3288 -1.1446 -0.2941 9.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2292 -126.2272 -110.2578 -2.4332 0.2286 -0.3131

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