GENERAL INFO

Title: 000272503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O
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: -836.210196856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7735 -1.5232 -0.7084 5.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5248 -101.7376 -107.4045 9.5899 -9.3674 -3.8981

JOB |

Energies

Energy Value Units
SCF Done: -836.210185514 Eh
Zero-point correction 0.280638 Eh
Thermal correction to Energy 0.297885 Eh
Thermal correction to Enthalpy 0.298829 Eh
Thermal correction to Gibbs Free Energy 0.233408 Eh
Sum of electronic and zero-point Energies -835.929548 Eh
Sum of electronic and thermal Energies -835.912301 Eh
Sum of electronic and thermal Enthalpies -835.911357 Eh
Sum of electronic and thermal Free Energies -835.976778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7694 -1.5459 -0.6845 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3789 -101.6160 -107.9809 10.1328 -9.1973 -3.4306

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