GENERAL INFO

Title: 000032344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4
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: -682.533017385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4158 3.9853 0.3608 5.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2910 -92.5470 -95.0849 -2.6123 0.8211 -1.8204

JOB |

Energies

Energy Value Units
SCF Done: -682.533014939 Eh
Zero-point correction 0.221839 Eh
Thermal correction to Energy 0.234769 Eh
Thermal correction to Enthalpy 0.235713 Eh
Thermal correction to Gibbs Free Energy 0.182642 Eh
Sum of electronic and zero-point Energies -682.311176 Eh
Sum of electronic and thermal Energies -682.298246 Eh
Sum of electronic and thermal Enthalpies -682.297302 Eh
Sum of electronic and thermal Free Energies -682.350373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3887 4.0035 0.4116 5.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1033 -92.9357 -95.0699 -2.1762 0.1006 -1.6883

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