GENERAL INFO

Title: 000240018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O4
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: -984.269195958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 -5.6428 -0.0032 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2771 -113.8624 -115.3174 0.1306 -1.2735 0.0333

JOB |

Energies

Energy Value Units
SCF Done: -984.269145265 Eh
Zero-point correction 0.251170 Eh
Thermal correction to Energy 0.273239 Eh
Thermal correction to Enthalpy 0.274183 Eh
Thermal correction to Gibbs Free Energy 0.196868 Eh
Sum of electronic and zero-point Energies -984.017975 Eh
Sum of electronic and thermal Energies -983.995906 Eh
Sum of electronic and thermal Enthalpies -983.994962 Eh
Sum of electronic and thermal Free Energies -984.072277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 5.6421 -0.0065 5.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1258 -116.3964 -117.4717 0.0389 -6.6531 -0.0058

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