GENERAL INFO

Title: 000093114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -683.812807455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1643 -1.4657 0.3782 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1332 -90.7755 -91.8555 0.3768 0.4278 -3.3497

JOB |

Energies

Energy Value Units
SCF Done: -683.812800405 Eh
Zero-point correction 0.243411 Eh
Thermal correction to Energy 0.258266 Eh
Thermal correction to Enthalpy 0.259210 Eh
Thermal correction to Gibbs Free Energy 0.199593 Eh
Sum of electronic and zero-point Energies -683.569389 Eh
Sum of electronic and thermal Energies -683.554534 Eh
Sum of electronic and thermal Enthalpies -683.553590 Eh
Sum of electronic and thermal Free Energies -683.613208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2338 -1.4482 0.1656 1.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1305 -89.6240 -92.9147 -0.3024 0.0173 -2.9728

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