GENERAL INFO

Title: 000149979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -643.353674948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5375 -1.2619 -0.0151 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0125 -83.6926 -92.3413 -8.7345 -0.3613 0.2035

JOB |

Energies

Energy Value Units
SCF Done: -643.353674386 Eh
Zero-point correction 0.194011 Eh
Thermal correction to Energy 0.205808 Eh
Thermal correction to Enthalpy 0.206752 Eh
Thermal correction to Gibbs Free Energy 0.156504 Eh
Sum of electronic and zero-point Energies -643.159663 Eh
Sum of electronic and thermal Energies -643.147866 Eh
Sum of electronic and thermal Enthalpies -643.146922 Eh
Sum of electronic and thermal Free Energies -643.197170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5328 -1.2640 -0.0013 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9736 -83.8129 -92.3470 -8.6882 -0.0141 0.0033

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