GENERAL INFO

Title: 000215029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127630
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: -589.487815170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2924 3.9234 0.3004 4.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1375 -71.4155 -83.6006 -16.5997 -0.5905 0.5084

JOB |

Energies

Energy Value Units
SCF Done: -589.487821453 Eh
Zero-point correction 0.212758 Eh
Thermal correction to Energy 0.226420 Eh
Thermal correction to Enthalpy 0.227364 Eh
Thermal correction to Gibbs Free Energy 0.171872 Eh
Sum of electronic and zero-point Energies -589.275063 Eh
Sum of electronic and thermal Energies -589.261402 Eh
Sum of electronic and thermal Enthalpies -589.260457 Eh
Sum of electronic and thermal Free Energies -589.315950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2108 -3.9607 0.0044 4.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5174 -72.0459 -83.6210 -16.2324 -0.0566 0.0005

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