GENERAL INFO

Title: 000160663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101963
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: -531.108355875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7521 -2.7096 0.7196 3.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4320 -56.3054 -61.7930 10.2038 -4.4522 2.6292

JOB |

Energies

Energy Value Units
SCF Done: -531.108357020 Eh
Zero-point correction 0.159566 Eh
Thermal correction to Energy 0.170974 Eh
Thermal correction to Enthalpy 0.171918 Eh
Thermal correction to Gibbs Free Energy 0.120995 Eh
Sum of electronic and zero-point Energies -530.948791 Eh
Sum of electronic and thermal Energies -530.937383 Eh
Sum of electronic and thermal Enthalpies -530.936439 Eh
Sum of electronic and thermal Free Energies -530.987362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6790 -2.7977 0.5323 3.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5924 -57.4879 -61.5715 10.2445 -2.1676 4.5567

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