GENERAL INFO

Title: 000020623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 N 2 O 5
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: -563.389901140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3434 -3.6467 2.6304 4.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4804 -51.1389 -50.7048 -5.0914 2.3539 -3.2565

JOB |

Energies

Energy Value Units
SCF Done: -563.389895221 Eh
Zero-point correction 0.081110 Eh
Thermal correction to Energy 0.090104 Eh
Thermal correction to Enthalpy 0.091048 Eh
Thermal correction to Gibbs Free Energy 0.044721 Eh
Sum of electronic and zero-point Energies -563.308785 Eh
Sum of electronic and thermal Energies -563.299792 Eh
Sum of electronic and thermal Enthalpies -563.298847 Eh
Sum of electronic and thermal Free Energies -563.345175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2638 3.7479 -2.4938 4.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7770 -50.8511 -51.1225 4.5798 -2.6722 -3.0229

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