GENERAL INFO

Title: 000099676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 4 O 1
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: -487.714219637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3959 -1.4361 0.3367 6.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8132 -48.4850 -60.7339 10.6260 0.2333 0.1903

JOB |

Energies

Energy Value Units
SCF Done: -487.714217345 Eh
Zero-point correction 0.117246 Eh
Thermal correction to Energy 0.125979 Eh
Thermal correction to Enthalpy 0.126923 Eh
Thermal correction to Gibbs Free Energy 0.083942 Eh
Sum of electronic and zero-point Energies -487.596971 Eh
Sum of electronic and thermal Energies -487.588239 Eh
Sum of electronic and thermal Enthalpies -487.587294 Eh
Sum of electronic and thermal Free Energies -487.630276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5032 0.8899 0.0114 6.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7370 -46.7373 -60.7505 9.9646 0.0324 -0.0224

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