GENERAL INFO

Title: 000044105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 4
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: -606.126691600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1518 1.5133 -1.0252 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0674 -77.0066 -60.2709 -4.2068 1.9766 -5.9029

JOB |

Energies

Energy Value Units
SCF Done: -606.126684954 Eh
Zero-point correction 0.160154 Eh
Thermal correction to Energy 0.172942 Eh
Thermal correction to Enthalpy 0.173886 Eh
Thermal correction to Gibbs Free Energy 0.119854 Eh
Sum of electronic and zero-point Energies -605.966531 Eh
Sum of electronic and thermal Energies -605.953743 Eh
Sum of electronic and thermal Enthalpies -605.952799 Eh
Sum of electronic and thermal Free Energies -606.006831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 -1.5273 1.0020 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0101 -76.9573 -60.4584 4.3036 -1.7288 -6.0594

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