GENERAL INFO

Title: 000261716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O
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: -835.021185614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4974 -4.6393 -3.6663 12.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7008 -100.9853 -105.7010 13.1505 3.4193 -0.2452

JOB |

Energies

Energy Value Units
SCF Done: -835.021183577 Eh
Zero-point correction 0.259042 Eh
Thermal correction to Energy 0.274958 Eh
Thermal correction to Enthalpy 0.275902 Eh
Thermal correction to Gibbs Free Energy 0.214597 Eh
Sum of electronic and zero-point Energies -834.762142 Eh
Sum of electronic and thermal Energies -834.746226 Eh
Sum of electronic and thermal Enthalpies -834.745281 Eh
Sum of electronic and thermal Free Energies -834.806586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8238 4.3118 -2.9608 12.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8675 -100.8054 -105.7739 12.8086 -1.7048 -0.5998

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