GENERAL INFO

Title: 000097241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 2
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: -564.020132273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7829 0.4901 -0.9713 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3796 -73.0402 -61.1370 12.0387 -1.8904 4.1155

JOB |

Energies

Energy Value Units
SCF Done: -564.020138396 Eh
Zero-point correction 0.139806 Eh
Thermal correction to Energy 0.150914 Eh
Thermal correction to Enthalpy 0.151858 Eh
Thermal correction to Gibbs Free Energy 0.102634 Eh
Sum of electronic and zero-point Energies -563.880332 Eh
Sum of electronic and thermal Energies -563.869225 Eh
Sum of electronic and thermal Enthalpies -563.868280 Eh
Sum of electronic and thermal Free Energies -563.917504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7038 0.6995 -1.0623 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8589 -74.8515 -61.0478 11.6531 -1.6522 4.4363

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