GENERAL INFO

Title: 000235078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137747
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: -985.313050686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6511 0.1105 0.0561 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7325 -111.8533 -127.6904 10.1779 -1.1033 -1.5434

JOB |

Energies

Energy Value Units
SCF Done: -985.313051627 Eh
Zero-point correction 0.266299 Eh
Thermal correction to Energy 0.285544 Eh
Thermal correction to Enthalpy 0.286489 Eh
Thermal correction to Gibbs Free Energy 0.215279 Eh
Sum of electronic and zero-point Energies -985.046753 Eh
Sum of electronic and thermal Energies -985.027507 Eh
Sum of electronic and thermal Enthalpies -985.026563 Eh
Sum of electronic and thermal Free Energies -985.097773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6529 0.0435 -0.0147 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0329 -112.0586 -127.8317 10.5122 -0.0569 -0.3534

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