GENERAL INFO

Title: 000280033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174964
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: -836.269235971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9063 -0.9435 1.0113 3.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7618 -118.2917 -113.6155 -5.8739 -6.4254 2.3715

JOB |

Energies

Energy Value Units
SCF Done: -836.269237408 Eh
Zero-point correction 0.281150 Eh
Thermal correction to Energy 0.298448 Eh
Thermal correction to Enthalpy 0.299392 Eh
Thermal correction to Gibbs Free Energy 0.234578 Eh
Sum of electronic and zero-point Energies -835.988088 Eh
Sum of electronic and thermal Energies -835.970790 Eh
Sum of electronic and thermal Enthalpies -835.969845 Eh
Sum of electronic and thermal Free Energies -836.034659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9078 0.9013 1.0449 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9582 -117.9558 -113.7273 -5.9265 6.5268 -2.4674

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