GENERAL INFO

Title: 000222535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O3
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: -531.094050768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2565 4.8084 -3.1900 6.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7531 -59.6256 -57.3049 -4.2952 3.8282 -1.3623

JOB |

Energies

Energy Value Units
SCF Done: -531.094052999 Eh
Zero-point correction 0.158863 Eh
Thermal correction to Energy 0.170654 Eh
Thermal correction to Enthalpy 0.171598 Eh
Thermal correction to Gibbs Free Energy 0.119518 Eh
Sum of electronic and zero-point Energies -530.935190 Eh
Sum of electronic and thermal Energies -530.923399 Eh
Sum of electronic and thermal Enthalpies -530.922455 Eh
Sum of electronic and thermal Free Energies -530.974535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5154 -5.5948 -0.8708 6.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4704 -58.6242 -59.5014 -5.2704 -1.5190 0.5371

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