GENERAL INFO

Title: 000153823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98037
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: -682.601985404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9661 -5.8487 0.0023 7.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1940 -77.1951 -98.3266 5.9877 -0.0097 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -682.601976070 Eh
Zero-point correction 0.220359 Eh
Thermal correction to Energy 0.232918 Eh
Thermal correction to Enthalpy 0.233862 Eh
Thermal correction to Gibbs Free Energy 0.182057 Eh
Sum of electronic and zero-point Energies -682.381617 Eh
Sum of electronic and thermal Energies -682.369058 Eh
Sum of electronic and thermal Enthalpies -682.368114 Eh
Sum of electronic and thermal Free Energies -682.419919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0706 -5.7764 0.0023 7.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6659 -77.9319 -98.3264 5.4197 -0.0085 -0.0029

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