GENERAL INFO

Title: 000093131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59496
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: -531.064561733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9344 -0.3313 0.1114 1.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6134 -62.1479 -52.8638 -2.1022 -5.2214 -4.0779

JOB |

Energies

Energy Value Units
SCF Done: -531.064549323 Eh
Zero-point correction 0.158488 Eh
Thermal correction to Energy 0.170219 Eh
Thermal correction to Enthalpy 0.171163 Eh
Thermal correction to Gibbs Free Energy 0.119166 Eh
Sum of electronic and zero-point Energies -530.906061 Eh
Sum of electronic and thermal Energies -530.894331 Eh
Sum of electronic and thermal Enthalpies -530.893387 Eh
Sum of electronic and thermal Free Energies -530.945384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9537 0.1900 -0.1056 1.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1988 -61.5173 -53.9835 2.2934 5.2935 -5.4032

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