GENERAL INFO

Title: 000131067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75366
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: -606.229519708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6491 1.4240 0.8587 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4990 -60.0445 -61.3989 0.9815 4.3148 2.1576

JOB |

Energies

Energy Value Units
SCF Done: -606.229548224 Eh
Zero-point correction 0.163271 Eh
Thermal correction to Energy 0.175766 Eh
Thermal correction to Enthalpy 0.176710 Eh
Thermal correction to Gibbs Free Energy 0.123626 Eh
Sum of electronic and zero-point Energies -606.066277 Eh
Sum of electronic and thermal Energies -606.053782 Eh
Sum of electronic and thermal Enthalpies -606.052838 Eh
Sum of electronic and thermal Free Energies -606.105922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8417 1.2259 0.7676 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6573 -60.6555 -61.9891 2.2932 5.0804 1.4217

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