GENERAL INFO

Title: 000005961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -531.087943836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5072 -2.0767 -1.9923 2.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7399 -59.6404 -61.0393 -6.7420 -12.5927 1.0167

JOB |

Energies

Energy Value Units
SCF Done: -531.087995555 Eh
Zero-point correction 0.159600 Eh
Thermal correction to Energy 0.171058 Eh
Thermal correction to Enthalpy 0.172002 Eh
Thermal correction to Gibbs Free Energy 0.120636 Eh
Sum of electronic and zero-point Energies -530.928396 Eh
Sum of electronic and thermal Energies -530.916937 Eh
Sum of electronic and thermal Enthalpies -530.915993 Eh
Sum of electronic and thermal Free Energies -530.967359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3499 2.6147 1.2569 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6842 -58.9314 -63.5274 10.2612 8.4625 -0.8917

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