GENERAL INFO

Title: 000235130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O4
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: -606.105721459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7166 3.9013 -0.5298 6.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6378 -69.4970 -62.9044 -4.3449 0.2986 1.1391

JOB |

Energies

Energy Value Units
SCF Done: -606.105722706 Eh
Zero-point correction 0.160903 Eh
Thermal correction to Energy 0.173380 Eh
Thermal correction to Enthalpy 0.174325 Eh
Thermal correction to Gibbs Free Energy 0.120628 Eh
Sum of electronic and zero-point Energies -605.944820 Eh
Sum of electronic and thermal Energies -605.932342 Eh
Sum of electronic and thermal Enthalpies -605.931398 Eh
Sum of electronic and thermal Free Energies -605.985094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7642 3.8166 -0.6949 6.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2781 -69.7001 -63.0119 -4.8528 0.5643 1.4617

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