GENERAL INFO

Title: 000108084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5
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: -774.743516429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4277 2.4333 -0.0207 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4455 -107.7648 -107.5444 5.2923 0.3163 0.0323

JOB |

Energies

Energy Value Units
SCF Done: -774.743536833 Eh
Zero-point correction 0.222225 Eh
Thermal correction to Energy 0.236245 Eh
Thermal correction to Enthalpy 0.237189 Eh
Thermal correction to Gibbs Free Energy 0.181976 Eh
Sum of electronic and zero-point Energies -774.521312 Eh
Sum of electronic and thermal Energies -774.507292 Eh
Sum of electronic and thermal Enthalpies -774.506348 Eh
Sum of electronic and thermal Free Energies -774.561561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4760 2.4044 0.0081 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7821 -107.6825 -107.5490 -5.9336 0.0189 -0.0147

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