GENERAL INFO

Title: 000020150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 4 O 8
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: -976.563103824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0414 -1.7647 0.7677 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0546 -105.1349 -94.9253 1.1670 2.7769 4.4182

JOB |

Energies

Energy Value Units
SCF Done: -976.563104560 Eh
Zero-point correction 0.158299 Eh
Thermal correction to Energy 0.175079 Eh
Thermal correction to Enthalpy 0.176023 Eh
Thermal correction to Gibbs Free Energy 0.108877 Eh
Sum of electronic and zero-point Energies -976.404806 Eh
Sum of electronic and thermal Energies -976.388026 Eh
Sum of electronic and thermal Enthalpies -976.387082 Eh
Sum of electronic and thermal Free Energies -976.454227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 -1.9234 -0.0663 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0301 -106.9041 -93.3292 0.0580 3.1553 -0.0257

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