GENERAL INFO

Title: 000208634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -793.171922747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3812 -1.0223 0.0721 5.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0879 -82.9488 -107.7056 -4.8679 -0.0092 0.4957

JOB |

Energies

Energy Value Units
SCF Done: -793.171921947 Eh
Zero-point correction 0.255607 Eh
Thermal correction to Energy 0.270817 Eh
Thermal correction to Enthalpy 0.271762 Eh
Thermal correction to Gibbs Free Energy 0.211991 Eh
Sum of electronic and zero-point Energies -792.916315 Eh
Sum of electronic and thermal Energies -792.901105 Eh
Sum of electronic and thermal Enthalpies -792.900160 Eh
Sum of electronic and thermal Free Energies -792.959930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3935 -0.9579 0.0332 5.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7411 -82.8323 -107.7119 -4.7539 0.0329 -0.1003

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