GENERAL INFO

Title: 000248571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2
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: -757.895396334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7187 0.5071 0.0131 3.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3636 -82.3962 -97.2160 -7.8564 3.2717 0.1716

JOB |

Energies

Energy Value Units
SCF Done: -757.895378850 Eh
Zero-point correction 0.236209 Eh
Thermal correction to Energy 0.253371 Eh
Thermal correction to Enthalpy 0.254315 Eh
Thermal correction to Gibbs Free Energy 0.190765 Eh
Sum of electronic and zero-point Energies -757.659170 Eh
Sum of electronic and thermal Energies -757.642008 Eh
Sum of electronic and thermal Enthalpies -757.641064 Eh
Sum of electronic and thermal Free Energies -757.704614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7261 0.4447 0.0630 3.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0260 -82.6668 -97.2376 -7.5331 2.6591 0.7870

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