GENERAL INFO

Title: 000264783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O
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: -795.762854509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4113 -2.4162 -6.9861 12.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7423 -100.4884 -100.1282 -8.2748 -20.2951 -2.6335

JOB |

Energies

Energy Value Units
SCF Done: -795.762868100 Eh
Zero-point correction 0.230644 Eh
Thermal correction to Energy 0.245435 Eh
Thermal correction to Enthalpy 0.246379 Eh
Thermal correction to Gibbs Free Energy 0.186810 Eh
Sum of electronic and zero-point Energies -795.532224 Eh
Sum of electronic and thermal Energies -795.517434 Eh
Sum of electronic and thermal Enthalpies -795.516489 Eh
Sum of electronic and thermal Free Energies -795.576058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0519 7.4084 2.6664 12.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7286 -102.5256 -101.2353 -22.1841 -9.4659 -4.1926

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