GENERAL INFO

Title: 000267745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O
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: -644.789730630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4259 0.5207 -0.0303 5.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6047 -78.8752 -85.7804 -10.2034 -0.2369 -0.2291

JOB |

Energies

Energy Value Units
SCF Done: -644.789747592 Eh
Zero-point correction 0.231912 Eh
Thermal correction to Energy 0.245381 Eh
Thermal correction to Enthalpy 0.246326 Eh
Thermal correction to Gibbs Free Energy 0.190217 Eh
Sum of electronic and zero-point Energies -644.557836 Eh
Sum of electronic and thermal Energies -644.544366 Eh
Sum of electronic and thermal Enthalpies -644.543422 Eh
Sum of electronic and thermal Free Energies -644.599531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4198 0.5800 -0.0067 5.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5578 -78.7707 -85.7196 9.8576 -1.6620 -0.7496

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