GENERAL INFO

Title: 000199057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119033
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: -793.094857032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9225 1.0252 -0.0574 2.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1685 -98.8938 -110.6250 1.7643 -1.1461 -0.1868

JOB |

Energies

Energy Value Units
SCF Done: -793.094851527 Eh
Zero-point correction 0.249748 Eh
Thermal correction to Energy 0.266867 Eh
Thermal correction to Enthalpy 0.267811 Eh
Thermal correction to Gibbs Free Energy 0.203310 Eh
Sum of electronic and zero-point Energies -792.845104 Eh
Sum of electronic and thermal Energies -792.827985 Eh
Sum of electronic and thermal Enthalpies -792.827041 Eh
Sum of electronic and thermal Free Energies -792.891541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9462 0.9814 -0.0131 2.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5609 -98.9028 -110.6572 -1.0025 0.0206 -0.0500

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