GENERAL INFO

Title: 000000203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 4 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: -676.395187904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0041 0.0386 5.9447 6.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3703 -61.8479 -73.7465 0.0916 4.8342 8.4706

JOB |

Energies

Energy Value Units
SCF Done: -676.395197252 Eh
Zero-point correction 0.146096 Eh
Thermal correction to Energy 0.159369 Eh
Thermal correction to Enthalpy 0.160313 Eh
Thermal correction to Gibbs Free Energy 0.104761 Eh
Sum of electronic and zero-point Energies -676.249101 Eh
Sum of electronic and thermal Energies -676.235828 Eh
Sum of electronic and thermal Enthalpies -676.234884 Eh
Sum of electronic and thermal Free Energies -676.290436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4522 1.8652 5.5465 6.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1840 -67.5623 -69.1766 -0.0643 -4.7471 -11.2170

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