GENERAL INFO

Title: 000263503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O2
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: -911.352509222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7512 4.0967 4.7695 10.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4011 -124.5741 -125.0164 -35.4518 -32.3998 -3.3214

JOB |

Energies

Energy Value Units
SCF Done: -911.352536429 Eh
Zero-point correction 0.283134 Eh
Thermal correction to Energy 0.302205 Eh
Thermal correction to Enthalpy 0.303149 Eh
Thermal correction to Gibbs Free Energy 0.234034 Eh
Sum of electronic and zero-point Energies -911.069402 Eh
Sum of electronic and thermal Energies -911.050331 Eh
Sum of electronic and thermal Enthalpies -911.049387 Eh
Sum of electronic and thermal Free Energies -911.118502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2721 5.4892 0.0062 10.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3652 -113.4550 -121.7231 41.1368 -0.0319 0.0168

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