GENERAL INFO

Title: 000207301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4N2O5
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: -563.399660859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7933 3.6738 -2.4858 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6160 -53.6980 -48.8691 -4.3102 3.8795 -1.5347

JOB |

Energies

Energy Value Units
SCF Done: -563.399646402 Eh
Zero-point correction 0.080714 Eh
Thermal correction to Energy 0.089965 Eh
Thermal correction to Enthalpy 0.090910 Eh
Thermal correction to Gibbs Free Energy 0.044868 Eh
Sum of electronic and zero-point Energies -563.318932 Eh
Sum of electronic and thermal Energies -563.309681 Eh
Sum of electronic and thermal Enthalpies -563.308737 Eh
Sum of electronic and thermal Free Energies -563.354778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 4.0564 -1.8602 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0647 -53.0552 -49.6407 -4.4680 2.6849 -2.0751

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