GENERAL INFO

Title: 000225181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O3
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: -985.365515843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8545 1.4556 1.1065 5.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2070 -121.6083 -123.3173 -0.8948 -0.5540 1.6688

JOB |

Energies

Energy Value Units
SCF Done: -985.365524200 Eh
Zero-point correction 0.267866 Eh
Thermal correction to Energy 0.286623 Eh
Thermal correction to Enthalpy 0.287567 Eh
Thermal correction to Gibbs Free Energy 0.218634 Eh
Sum of electronic and zero-point Energies -985.097658 Eh
Sum of electronic and thermal Energies -985.078901 Eh
Sum of electronic and thermal Enthalpies -985.077957 Eh
Sum of electronic and thermal Free Energies -985.146890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7711 -2.0359 0.0085 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5794 -120.4647 -124.3346 -1.1672 0.0565 -0.0802

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