GENERAL INFO

Title: 000282739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O3
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: -637.951433321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1922 7.0692 -0.0712 8.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8169 -69.7769 -67.8728 -12.0102 0.2773 0.2495

JOB |

Energies

Energy Value Units
SCF Done: -637.951425936 Eh
Zero-point correction 0.124228 Eh
Thermal correction to Energy 0.135100 Eh
Thermal correction to Enthalpy 0.136044 Eh
Thermal correction to Gibbs Free Energy 0.086717 Eh
Sum of electronic and zero-point Energies -637.827198 Eh
Sum of electronic and thermal Energies -637.816326 Eh
Sum of electronic and thermal Enthalpies -637.815382 Eh
Sum of electronic and thermal Free Energies -637.864709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4583 6.8662 0.0539 8.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4714 -70.1439 -67.8881 -12.5004 0.6415 0.4494

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