GENERAL INFO

Title: 000234002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O2
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: -795.987767614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6247 -2.0390 0.6461 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9943 -106.7221 -99.7418 -2.2138 -2.4583 -0.9050

JOB |

Energies

Energy Value Units
SCF Done: -795.987772035 Eh
Zero-point correction 0.247213 Eh
Thermal correction to Energy 0.261896 Eh
Thermal correction to Enthalpy 0.262840 Eh
Thermal correction to Gibbs Free Energy 0.204246 Eh
Sum of electronic and zero-point Energies -795.740559 Eh
Sum of electronic and thermal Energies -795.725876 Eh
Sum of electronic and thermal Enthalpies -795.724932 Eh
Sum of electronic and thermal Free Energies -795.783526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6412 1.8533 1.0094 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4875 -106.8298 -99.7332 -3.0169 1.6280 -0.5597

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