GENERAL INFO

Title: 000228067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O5
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: -681.168227508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2160 -0.5209 1.9039 2.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1750 -76.7602 -69.3646 -3.0026 8.1395 -1.7475

JOB |

Energies

Energy Value Units
SCF Done: -681.168246967 Eh
Zero-point correction 0.164044 Eh
Thermal correction to Energy 0.177572 Eh
Thermal correction to Enthalpy 0.178516 Eh
Thermal correction to Gibbs Free Energy 0.122690 Eh
Sum of electronic and zero-point Energies -681.004203 Eh
Sum of electronic and thermal Energies -680.990675 Eh
Sum of electronic and thermal Enthalpies -680.989731 Eh
Sum of electronic and thermal Free Energies -681.045557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1994 -0.4620 1.9383 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3780 -76.9844 -69.3907 -2.8361 8.5986 -1.2491

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