GENERAL INFO

Title: 000097876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -698.641101271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8481 0.5676 -0.0212 1.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0830 -72.8486 -100.1938 -0.5100 -0.0056 -0.8698

JOB |

Energies

Energy Value Units
SCF Done: -698.641101481 Eh
Zero-point correction 0.209619 Eh
Thermal correction to Energy 0.223295 Eh
Thermal correction to Enthalpy 0.224239 Eh
Thermal correction to Gibbs Free Energy 0.168167 Eh
Sum of electronic and zero-point Energies -698.431482 Eh
Sum of electronic and thermal Energies -698.417807 Eh
Sum of electronic and thermal Enthalpies -698.416863 Eh
Sum of electronic and thermal Free Energies -698.472934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 0.5651 0.0032 1.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2540 -72.8232 -100.2215 0.5892 -0.0223 0.0052

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