GENERAL INFO

Title: 000231880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139612
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: -432.735646000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7680 -7.1249 -0.6571 7.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6383 -46.5221 -49.1992 4.0026 6.0280 0.3652

JOB |

Energies

Energy Value Units
SCF Done: -432.735639098 Eh
Zero-point correction 0.115745 Eh
Thermal correction to Energy 0.124932 Eh
Thermal correction to Enthalpy 0.125877 Eh
Thermal correction to Gibbs Free Energy 0.081127 Eh
Sum of electronic and zero-point Energies -432.619894 Eh
Sum of electronic and thermal Energies -432.610707 Eh
Sum of electronic and thermal Enthalpies -432.609763 Eh
Sum of electronic and thermal Free Energies -432.654512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5719 -7.1709 -0.1900 7.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1940 -48.5909 -48.4686 4.3491 6.7126 0.6311

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