GENERAL INFO

Title: 000046358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31300
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: -792.990800084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 3.1296 -0.0017 3.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2701 -123.2083 -115.5861 0.0238 -14.8414 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -792.990832471 Eh
Zero-point correction 0.245463 Eh
Thermal correction to Energy 0.265368 Eh
Thermal correction to Enthalpy 0.266312 Eh
Thermal correction to Gibbs Free Energy 0.196747 Eh
Sum of electronic and zero-point Energies -792.745369 Eh
Sum of electronic and thermal Energies -792.725464 Eh
Sum of electronic and thermal Enthalpies -792.724520 Eh
Sum of electronic and thermal Free Energies -792.794086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -3.1291 0.0005 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5441 -123.2518 -118.3131 0.0043 13.4873 0.0038

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