GENERAL INFO

Title: 000254695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157118
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: -946.285304601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4328 4.1334 0.7109 5.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9069 -124.1308 -113.9865 27.9156 -4.8471 0.4899

JOB |

Energies

Energy Value Units
SCF Done: -946.285238666 Eh
Zero-point correction 0.254473 Eh
Thermal correction to Energy 0.271901 Eh
Thermal correction to Enthalpy 0.272846 Eh
Thermal correction to Gibbs Free Energy 0.205992 Eh
Sum of electronic and zero-point Energies -946.030765 Eh
Sum of electronic and thermal Energies -946.013337 Eh
Sum of electronic and thermal Enthalpies -946.012393 Eh
Sum of electronic and thermal Free Energies -946.079247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3499 3.9598 1.5705 5.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6528 -124.6724 -113.8878 28.8133 -1.0657 -2.2926

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