GENERAL INFO

Title: 000219747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128654
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: -795.744881616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1862 -1.4888 -1.2360 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8527 -87.1531 -107.5143 -15.7344 0.5820 2.4282

JOB |

Energies

Energy Value Units
SCF Done: -795.744874029 Eh
Zero-point correction 0.230038 Eh
Thermal correction to Energy 0.245197 Eh
Thermal correction to Enthalpy 0.246141 Eh
Thermal correction to Gibbs Free Energy 0.186383 Eh
Sum of electronic and zero-point Energies -795.514836 Eh
Sum of electronic and thermal Energies -795.499677 Eh
Sum of electronic and thermal Enthalpies -795.498733 Eh
Sum of electronic and thermal Free Energies -795.558491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2346 -1.1702 1.1770 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7403 -88.0727 -107.6042 17.3134 0.7691 -2.3160

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