GENERAL INFO

Title: 000252038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O
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: -488.930764144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8138 8.7167 3.3241 10.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0517 -68.5848 -61.9357 -0.6336 -2.3128 -6.4339

JOB |

Energies

Energy Value Units
SCF Done: -488.930777114 Eh
Zero-point correction 0.140100 Eh
Thermal correction to Energy 0.149736 Eh
Thermal correction to Enthalpy 0.150680 Eh
Thermal correction to Gibbs Free Energy 0.105324 Eh
Sum of electronic and zero-point Energies -488.790677 Eh
Sum of electronic and thermal Energies -488.781041 Eh
Sum of electronic and thermal Enthalpies -488.780097 Eh
Sum of electronic and thermal Free Energies -488.825454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7636 6.4267 0.0177 10.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7047 -63.6231 -58.5412 -13.8000 0.0618 -0.0073

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