GENERAL INFO

Title: 000297339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O
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: -486.524298800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7190 -0.8659 -0.0755 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0030 -59.7835 -58.0948 -11.5928 -0.6773 0.0582

JOB |

Energies

Energy Value Units
SCF Done: -486.524288777 Eh
Zero-point correction 0.095656 Eh
Thermal correction to Energy 0.102676 Eh
Thermal correction to Enthalpy 0.103620 Eh
Thermal correction to Gibbs Free Energy 0.063948 Eh
Sum of electronic and zero-point Energies -486.428633 Eh
Sum of electronic and thermal Energies -486.421613 Eh
Sum of electronic and thermal Enthalpies -486.420669 Eh
Sum of electronic and thermal Free Energies -486.460341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7665 0.3413 0.0013 6.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5845 -61.5794 -58.1045 10.8333 0.0077 0.0109

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