GENERAL INFO

Title: 000241929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O
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: -868.304285159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 -4.5771 -1.3391 4.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5633 -105.2226 -115.2999 -11.7527 -2.7624 2.9584

JOB |

Energies

Energy Value Units
SCF Done: -868.304280477 Eh
Zero-point correction 0.256977 Eh
Thermal correction to Energy 0.274373 Eh
Thermal correction to Enthalpy 0.275317 Eh
Thermal correction to Gibbs Free Energy 0.211757 Eh
Sum of electronic and zero-point Energies -868.047304 Eh
Sum of electronic and thermal Energies -868.029907 Eh
Sum of electronic and thermal Enthalpies -868.028963 Eh
Sum of electronic and thermal Free Energies -868.092524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6599 4.6671 0.0041 4.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1428 -102.9820 -116.1149 12.7213 0.0012 0.0085

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