GENERAL INFO

Title: 000030750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20614
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: -564.020116135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2309 4.9114 -0.0049 10.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5432 -58.3167 -64.5532 0.9227 0.0064 -0.0338

JOB |

Energies

Energy Value Units
SCF Done: -564.020123665 Eh
Zero-point correction 0.142119 Eh
Thermal correction to Energy 0.153106 Eh
Thermal correction to Enthalpy 0.154051 Eh
Thermal correction to Gibbs Free Energy 0.105663 Eh
Sum of electronic and zero-point Energies -563.878005 Eh
Sum of electronic and thermal Energies -563.867017 Eh
Sum of electronic and thermal Enthalpies -563.866073 Eh
Sum of electronic and thermal Free Energies -563.914461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8785 5.5230 0.0075 10.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4883 -59.2997 -64.5532 -2.5380 0.0016 0.0324

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