GENERAL INFO

Title: 000234974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5
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: -736.669077105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6419 2.3343 1.9283 9.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0829 -100.1718 -91.4998 -4.6183 -2.0952 -0.3618

JOB |

Energies

Energy Value Units
SCF Done: -736.669133400 Eh
Zero-point correction 0.216605 Eh
Thermal correction to Energy 0.229804 Eh
Thermal correction to Enthalpy 0.230748 Eh
Thermal correction to Gibbs Free Energy 0.175802 Eh
Sum of electronic and zero-point Energies -736.452529 Eh
Sum of electronic and thermal Energies -736.439329 Eh
Sum of electronic and thermal Enthalpies -736.438385 Eh
Sum of electronic and thermal Free Energies -736.493332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8443 -0.3355 -2.3483 9.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3056 -97.6844 -93.4168 1.7433 3.9204 -3.1665

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