GENERAL INFO

Title: 000081763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52751
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: -606.188948111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 2.4547 0.6462 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7025 -67.1264 -67.9686 -0.0300 0.0068 -3.2703

JOB |

Energies

Energy Value Units
SCF Done: -606.188957808 Eh
Zero-point correction 0.165763 Eh
Thermal correction to Energy 0.176967 Eh
Thermal correction to Enthalpy 0.177911 Eh
Thermal correction to Gibbs Free Energy 0.127062 Eh
Sum of electronic and zero-point Energies -606.023195 Eh
Sum of electronic and thermal Energies -606.011991 Eh
Sum of electronic and thermal Enthalpies -606.011047 Eh
Sum of electronic and thermal Free Energies -606.061896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 2.4977 -0.4525 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7022 -67.5753 -67.4304 0.0336 0.0063 3.2249

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