GENERAL INFO

Title: 000115103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90007
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: -698.617615471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6554 -2.0644 0.4826 6.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3789 -91.8145 -96.0729 2.8654 -2.7373 1.1582

JOB |

Energies

Energy Value Units
SCF Done: -698.617614159 Eh
Zero-point correction 0.209076 Eh
Thermal correction to Energy 0.222613 Eh
Thermal correction to Enthalpy 0.223557 Eh
Thermal correction to Gibbs Free Energy 0.169603 Eh
Sum of electronic and zero-point Energies -698.408538 Eh
Sum of electronic and thermal Energies -698.395001 Eh
Sum of electronic and thermal Enthalpies -698.394057 Eh
Sum of electronic and thermal Free Energies -698.448011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6930 1.9419 0.4709 6.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1749 -92.0056 -96.1090 1.8579 2.5484 -1.1979

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