GENERAL INFO

Title: 000079094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51658
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: -531.080565407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0494 -2.7026 2.4186 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2537 -58.6395 -56.7215 6.1823 -3.8858 1.2710

JOB |

Energies

Energy Value Units
SCF Done: -531.080550876 Eh
Zero-point correction 0.158533 Eh
Thermal correction to Energy 0.170234 Eh
Thermal correction to Enthalpy 0.171178 Eh
Thermal correction to Gibbs Free Energy 0.118225 Eh
Sum of electronic and zero-point Energies -530.922018 Eh
Sum of electronic and thermal Energies -530.910317 Eh
Sum of electronic and thermal Enthalpies -530.909373 Eh
Sum of electronic and thermal Free Energies -530.962326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3338 -3.3876 -0.9996 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1910 -60.5893 -56.7126 -7.5744 -2.1752 -1.5136

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