GENERAL INFO

Title: 000275781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O5
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: -1021.37324602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0186 -0.6837 -0.0914 5.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2644 -109.6692 -118.7544 -2.6473 7.0082 1.9830

JOB |

Energies

Energy Value Units
SCF Done: -1021.37325122 Eh
Zero-point correction 0.257719 Eh
Thermal correction to Energy 0.275982 Eh
Thermal correction to Enthalpy 0.276926 Eh
Thermal correction to Gibbs Free Energy 0.210635 Eh
Sum of electronic and zero-point Energies -1021.115533 Eh
Sum of electronic and thermal Energies -1021.097269 Eh
Sum of electronic and thermal Enthalpies -1021.096325 Eh
Sum of electronic and thermal Free Energies -1021.162616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0014 -0.8013 0.0124 5.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1679 -109.9710 -119.2285 1.2669 7.7679 -2.4816

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