GENERAL INFO

Title: 000046281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -720.672194269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7869 2.0312 -0.0252 2.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1698 -81.7364 -108.8444 -11.7688 0.0790 -0.3103

JOB |

Energies

Energy Value Units
SCF Done: -720.672187736 Eh
Zero-point correction 0.228011 Eh
Thermal correction to Energy 0.242233 Eh
Thermal correction to Enthalpy 0.243177 Eh
Thermal correction to Gibbs Free Energy 0.186820 Eh
Sum of electronic and zero-point Energies -720.444177 Eh
Sum of electronic and thermal Energies -720.429955 Eh
Sum of electronic and thermal Enthalpies -720.429010 Eh
Sum of electronic and thermal Free Energies -720.485368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8220 -2.0173 -0.0052 2.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7768 -82.1702 -108.8483 11.2679 -0.0277 -0.0008

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