GENERAL INFO

Title: 000108753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 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: -965.436016373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0579 -0.8198 3.2337 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5313 -114.1275 -118.0756 5.7335 5.2394 -0.7589

JOB |

Energies

Energy Value Units
SCF Done: -965.436032928 Eh
Zero-point correction 0.276826 Eh
Thermal correction to Energy 0.297277 Eh
Thermal correction to Enthalpy 0.298221 Eh
Thermal correction to Gibbs Free Energy 0.226527 Eh
Sum of electronic and zero-point Energies -965.159207 Eh
Sum of electronic and thermal Energies -965.138756 Eh
Sum of electronic and thermal Enthalpies -965.137812 Eh
Sum of electronic and thermal Free Energies -965.209505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1518 -1.3177 3.0613 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4320 -116.5927 -115.8209 8.1524 -0.4616 1.9486

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