GENERAL INFO

Title: 000010855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6334
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: -682.554853591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0030 -0.0028 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0793 -81.7132 -102.0908 -1.6907 -2.4173 1.2535

JOB |

Energies

Energy Value Units
SCF Done: -682.554837753 Eh
Zero-point correction 0.219588 Eh
Thermal correction to Energy 0.233710 Eh
Thermal correction to Enthalpy 0.234655 Eh
Thermal correction to Gibbs Free Energy 0.178181 Eh
Sum of electronic and zero-point Energies -682.335250 Eh
Sum of electronic and thermal Energies -682.321127 Eh
Sum of electronic and thermal Enthalpies -682.320183 Eh
Sum of electronic and thermal Free Energies -682.376657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0028 0.0029 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1229 -81.5271 -102.2348 3.1238 -0.0807 -0.0039

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