GENERAL INFO

Title: 000263504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O3
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: -986.470414308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2561 -3.4145 -2.8245 12.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3522 -130.9034 -122.2950 43.1367 20.4144 2.1979

JOB |

Energies

Energy Value Units
SCF Done: -986.470409056 Eh
Zero-point correction 0.285949 Eh
Thermal correction to Energy 0.306656 Eh
Thermal correction to Enthalpy 0.307601 Eh
Thermal correction to Gibbs Free Energy 0.234185 Eh
Sum of electronic and zero-point Energies -986.184460 Eh
Sum of electronic and thermal Energies -986.163753 Eh
Sum of electronic and thermal Enthalpies -986.162808 Eh
Sum of electronic and thermal Free Energies -986.236224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9051 1.9983 0.7808 12.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9808 -106.0285 -126.5452 -33.2009 6.5813 2.9462

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