GENERAL INFO

Title: 000225261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7N3O2
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: -432.689073432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2982 2.1966 -0.2566 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4137 -55.3206 -43.9555 -11.2293 1.1301 -2.4054

JOB |

Energies

Energy Value Units
SCF Done: -432.689091573 Eh
Zero-point correction 0.116263 Eh
Thermal correction to Energy 0.125144 Eh
Thermal correction to Enthalpy 0.126088 Eh
Thermal correction to Gibbs Free Energy 0.081895 Eh
Sum of electronic and zero-point Energies -432.572829 Eh
Sum of electronic and thermal Energies -432.563948 Eh
Sum of electronic and thermal Enthalpies -432.563004 Eh
Sum of electronic and thermal Free Energies -432.607197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2297 2.0721 -0.9529 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0636 -54.8742 -43.2821 -11.0452 5.6617 1.0620

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