GENERAL INFO

Title: 000240870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148332
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: -835.009659936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2709 -3.8854 0.2921 7.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8908 -102.1362 -115.7642 3.8605 -2.6125 2.2546

JOB |

Energies

Energy Value Units
SCF Done: -835.009667969 Eh
Zero-point correction 0.256956 Eh
Thermal correction to Energy 0.274318 Eh
Thermal correction to Enthalpy 0.275263 Eh
Thermal correction to Gibbs Free Energy 0.209787 Eh
Sum of electronic and zero-point Energies -834.752712 Eh
Sum of electronic and thermal Energies -834.735350 Eh
Sum of electronic and thermal Enthalpies -834.734405 Eh
Sum of electronic and thermal Free Energies -834.799881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2558 3.8912 0.4807 7.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6998 -102.1682 -115.9856 4.1077 2.6790 -2.0707

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