GENERAL INFO

Title: 000297924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O4
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: -854.179351764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8858 -1.3461 2.0725 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1088 -97.2690 -97.6502 -0.0346 -11.1166 3.2784

JOB |

Energies

Energy Value Units
SCF Done: -854.179335936 Eh
Zero-point correction 0.254803 Eh
Thermal correction to Energy 0.271691 Eh
Thermal correction to Enthalpy 0.272635 Eh
Thermal correction to Gibbs Free Energy 0.209572 Eh
Sum of electronic and zero-point Energies -853.924533 Eh
Sum of electronic and thermal Energies -853.907645 Eh
Sum of electronic and thermal Enthalpies -853.906701 Eh
Sum of electronic and thermal Free Energies -853.969764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8130 1.4930 2.0724 3.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4992 -97.8864 -97.0938 0.0521 9.4875 -3.5053

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