GENERAL INFO

Title: 000242090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5
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: -815.172929341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2973 1.1168 -1.2610 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4772 -118.0431 -105.4313 -2.3946 -0.2163 2.8918

JOB |

Energies

Energy Value Units
SCF Done: -815.172923145 Eh
Zero-point correction 0.271479 Eh
Thermal correction to Energy 0.288093 Eh
Thermal correction to Enthalpy 0.289037 Eh
Thermal correction to Gibbs Free Energy 0.224632 Eh
Sum of electronic and zero-point Energies -814.901445 Eh
Sum of electronic and thermal Energies -814.884830 Eh
Sum of electronic and thermal Enthalpies -814.883886 Eh
Sum of electronic and thermal Free Energies -814.948291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3497 0.4091 -1.5239 3.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9632 -110.1857 -113.0009 -1.6676 1.4689 6.9025

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