GENERAL INFO

Title: 000229514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N5
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: -774.655757640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3504 -6.3293 -2.5693 8.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0994 -114.7447 -102.0407 -1.7429 -1.3789 -2.9524

JOB |

Energies

Energy Value Units
SCF Done: -774.655784032 Eh
Zero-point correction 0.217861 Eh
Thermal correction to Energy 0.232621 Eh
Thermal correction to Enthalpy 0.233566 Eh
Thermal correction to Gibbs Free Energy 0.173154 Eh
Sum of electronic and zero-point Energies -774.437924 Eh
Sum of electronic and thermal Energies -774.423163 Eh
Sum of electronic and thermal Enthalpies -774.422218 Eh
Sum of electronic and thermal Free Energies -774.482630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7181 -6.4160 1.1924 8.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5519 -115.6451 -101.1910 2.6912 -0.5445 0.2405

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