GENERAL INFO

Title: 000272246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O
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: -551.376063546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5304 -2.8087 -0.4354 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3611 -73.5364 -65.6155 -8.7963 4.7772 -1.0690

JOB |

Energies

Energy Value Units
SCF Done: -551.375999067 Eh
Zero-point correction 0.209901 Eh
Thermal correction to Energy 0.220478 Eh
Thermal correction to Enthalpy 0.221422 Eh
Thermal correction to Gibbs Free Energy 0.172860 Eh
Sum of electronic and zero-point Energies -551.166098 Eh
Sum of electronic and thermal Energies -551.155521 Eh
Sum of electronic and thermal Enthalpies -551.154577 Eh
Sum of electronic and thermal Free Energies -551.203139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0036 -0.7901 2.5943 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4023 -68.0033 -70.5924 10.2242 -3.3092 0.4857

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