GENERAL INFO

Title: 000219750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -795.766104122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1322 0.9151 0.0313 2.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5124 -98.9798 -107.8963 1.2759 0.2333 0.2387

JOB |

Energies

Energy Value Units
SCF Done: -795.766103099 Eh
Zero-point correction 0.229893 Eh
Thermal correction to Energy 0.245092 Eh
Thermal correction to Enthalpy 0.246036 Eh
Thermal correction to Gibbs Free Energy 0.186752 Eh
Sum of electronic and zero-point Energies -795.536210 Eh
Sum of electronic and thermal Energies -795.521011 Eh
Sum of electronic and thermal Enthalpies -795.520067 Eh
Sum of electronic and thermal Free Energies -795.579351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1478 0.8789 0.0015 2.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0263 -99.0193 -107.9015 -1.7916 0.0395 0.1149

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