GENERAL INFO

Title: 000010317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7694
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: -682.559743429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5809 -0.7088 -1.4796 4.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1617 -97.0523 -81.1518 -0.0734 0.0741 10.4442

JOB |

Energies

Energy Value Units
SCF Done: -682.559756743 Eh
Zero-point correction 0.220179 Eh
Thermal correction to Energy 0.234086 Eh
Thermal correction to Enthalpy 0.235030 Eh
Thermal correction to Gibbs Free Energy 0.178559 Eh
Sum of electronic and zero-point Energies -682.339578 Eh
Sum of electronic and thermal Energies -682.325671 Eh
Sum of electronic and thermal Enthalpies -682.324727 Eh
Sum of electronic and thermal Free Energies -682.381198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5931 1.6064 0.0024 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8265 -75.9434 -102.2277 -0.2691 0.0215 -0.0076

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