GENERAL INFO

Title: 000287879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O5
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: -1136.71617786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2357 0.6815 2.4499 3.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6746 -130.6214 -134.4015 -0.5690 2.9025 -2.1446

JOB |

Energies

Energy Value Units
SCF Done: -1136.71615290 Eh
Zero-point correction 0.291662 Eh
Thermal correction to Energy 0.315255 Eh
Thermal correction to Enthalpy 0.316200 Eh
Thermal correction to Gibbs Free Energy 0.236333 Eh
Sum of electronic and zero-point Energies -1136.424491 Eh
Sum of electronic and thermal Energies -1136.400897 Eh
Sum of electronic and thermal Enthalpies -1136.399953 Eh
Sum of electronic and thermal Free Energies -1136.479820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3565 2.2241 -0.9813 3.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7062 -135.6674 -129.8068 -0.0090 1.5875 1.3043

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