GENERAL INFO

Title: 000126283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 4
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: -854.160945571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 -2.0625 -2.9123 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5543 -101.0059 -108.9283 -11.8002 -19.0157 1.0649

JOB |

Energies

Energy Value Units
SCF Done: -854.160959558 Eh
Zero-point correction 0.254890 Eh
Thermal correction to Energy 0.271434 Eh
Thermal correction to Enthalpy 0.272378 Eh
Thermal correction to Gibbs Free Energy 0.210195 Eh
Sum of electronic and zero-point Energies -853.906070 Eh
Sum of electronic and thermal Energies -853.889526 Eh
Sum of electronic and thermal Enthalpies -853.888581 Eh
Sum of electronic and thermal Free Energies -853.950765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0108 2.3085 -2.7524 3.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8786 -109.0512 -102.3116 14.8244 -16.4645 1.6371

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