GENERAL INFO

Title: 000267383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O
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: -589.483722556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3252 0.1035 -0.1034 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1439 -68.8507 -80.4900 1.1324 0.6184 1.0450

JOB |

Energies

Energy Value Units
SCF Done: -589.483729023 Eh
Zero-point correction 0.212656 Eh
Thermal correction to Energy 0.226375 Eh
Thermal correction to Enthalpy 0.227319 Eh
Thermal correction to Gibbs Free Energy 0.172689 Eh
Sum of electronic and zero-point Energies -589.271073 Eh
Sum of electronic and thermal Energies -589.257354 Eh
Sum of electronic and thermal Enthalpies -589.256410 Eh
Sum of electronic and thermal Free Energies -589.311040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 -0.1647 0.1801 2.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9581 -69.0292 -80.3725 -1.3860 -0.7774 1.5065

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