GENERAL INFO

Title: 000145754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 3 O 3
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: -468.582189318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9674 1.7500 0.0112 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8655 -45.9721 -48.5156 19.4909 0.0273 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -468.582192392 Eh
Zero-point correction 0.090380 Eh
Thermal correction to Energy 0.098802 Eh
Thermal correction to Enthalpy 0.099746 Eh
Thermal correction to Gibbs Free Energy 0.056871 Eh
Sum of electronic and zero-point Energies -468.491813 Eh
Sum of electronic and thermal Energies -468.483390 Eh
Sum of electronic and thermal Enthalpies -468.482446 Eh
Sum of electronic and thermal Free Energies -468.525321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8754 1.8482 0.0115 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8907 -47.9745 -48.5156 18.6320 0.0419 0.0225

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