GENERAL INFO

Title: 000095249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5
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: -815.168825801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9754 1.8868 -0.5500 2.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3396 -111.1710 -108.8115 -1.4152 -3.4409 5.4733

JOB |

Energies

Energy Value Units
SCF Done: -815.168817096 Eh
Zero-point correction 0.271597 Eh
Thermal correction to Energy 0.288058 Eh
Thermal correction to Enthalpy 0.289002 Eh
Thermal correction to Gibbs Free Energy 0.225533 Eh
Sum of electronic and zero-point Energies -814.897220 Eh
Sum of electronic and thermal Energies -814.880759 Eh
Sum of electronic and thermal Enthalpies -814.879815 Eh
Sum of electronic and thermal Free Energies -814.943284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9859 -1.9126 0.4295 2.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1109 -112.1372 -108.1343 1.1994 3.4472 5.2655

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