GENERAL INFO

Title: 000214923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O2
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: -948.215751280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0633 -1.4548 -1.4545 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2680 -136.0248 -114.3027 7.7797 8.8183 -3.3672

JOB |

Energies

Energy Value Units
SCF Done: -948.215755054 Eh
Zero-point correction 0.266082 Eh
Thermal correction to Energy 0.284448 Eh
Thermal correction to Enthalpy 0.285392 Eh
Thermal correction to Gibbs Free Energy 0.217597 Eh
Sum of electronic and zero-point Energies -947.949673 Eh
Sum of electronic and thermal Energies -947.931307 Eh
Sum of electronic and thermal Enthalpies -947.930363 Eh
Sum of electronic and thermal Free Energies -947.998158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0275 1.5216 -1.4855 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7875 -135.4040 -114.4430 8.5039 -8.8368 3.5218

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