GENERAL INFO

Title: 000286618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O
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: -720.797502249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3608 -2.4232 -2.3105 7.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1342 -97.3525 -97.7168 9.4816 10.4489 -1.1615

JOB |

Energies

Energy Value Units
SCF Done: -720.797490292 Eh
Zero-point correction 0.238285 Eh
Thermal correction to Energy 0.254115 Eh
Thermal correction to Enthalpy 0.255059 Eh
Thermal correction to Gibbs Free Energy 0.193065 Eh
Sum of electronic and zero-point Energies -720.559206 Eh
Sum of electronic and thermal Energies -720.543376 Eh
Sum of electronic and thermal Enthalpies -720.542431 Eh
Sum of electronic and thermal Free Energies -720.604425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1439 -3.6261 0.8764 7.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7846 -98.3946 -96.6662 11.5991 -0.6847 1.3048

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