GENERAL INFO

Title: 000248565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150494
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: -682.570937887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1256 -0.9886 0.1502 4.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8874 -80.2326 -101.8780 3.6639 -1.2995 -0.6355

JOB |

Energies

Energy Value Units
SCF Done: -682.570926110 Eh
Zero-point correction 0.220557 Eh
Thermal correction to Energy 0.234620 Eh
Thermal correction to Enthalpy 0.235564 Eh
Thermal correction to Gibbs Free Energy 0.178814 Eh
Sum of electronic and zero-point Energies -682.350370 Eh
Sum of electronic and thermal Energies -682.336306 Eh
Sum of electronic and thermal Enthalpies -682.335362 Eh
Sum of electronic and thermal Free Energies -682.392112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1461 0.9060 0.0947 4.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3360 -80.3592 -101.8885 2.8468 0.8977 -0.6358

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