GENERAL INFO

Title: 000276715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4
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: -682.504999745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7434 1.2953 -0.0724 8.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2053 -82.0810 -95.9625 4.4293 -0.3088 0.2154

JOB |

Energies

Energy Value Units
SCF Done: -682.504995724 Eh
Zero-point correction 0.219192 Eh
Thermal correction to Energy 0.231612 Eh
Thermal correction to Enthalpy 0.232556 Eh
Thermal correction to Gibbs Free Energy 0.178531 Eh
Sum of electronic and zero-point Energies -682.285804 Eh
Sum of electronic and thermal Energies -682.273384 Eh
Sum of electronic and thermal Enthalpies -682.272440 Eh
Sum of electronic and thermal Free Energies -682.326464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7227 1.4293 -0.0086 8.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9762 -82.1688 -95.9619 5.0527 -0.0573 0.0090

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