GENERAL INFO

Title: 000199061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 6
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: -832.351734948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0240 0.7891 0.7099 1.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0031 -110.9116 -111.6949 1.7706 -0.0737 5.3897

JOB |

Energies

Energy Value Units
SCF Done: -832.351716905 Eh
Zero-point correction 0.276596 Eh
Thermal correction to Energy 0.295683 Eh
Thermal correction to Enthalpy 0.296628 Eh
Thermal correction to Gibbs Free Energy 0.226551 Eh
Sum of electronic and zero-point Energies -832.075121 Eh
Sum of electronic and thermal Energies -832.056033 Eh
Sum of electronic and thermal Enthalpies -832.055089 Eh
Sum of electronic and thermal Free Energies -832.125166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0318 1.0545 -0.0011 1.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1045 -105.8854 -116.7385 -0.9272 0.0651 0.1034

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