GENERAL INFO

Title: 000071029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -697.414873770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6636 6.3738 0.5188 7.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7357 -74.5996 -97.7345 -14.6834 -1.3324 1.1542

JOB |

Energies

Energy Value Units
SCF Done: -697.414866869 Eh
Zero-point correction 0.188351 Eh
Thermal correction to Energy 0.200263 Eh
Thermal correction to Enthalpy 0.201207 Eh
Thermal correction to Gibbs Free Energy 0.149137 Eh
Sum of electronic and zero-point Energies -697.226516 Eh
Sum of electronic and thermal Energies -697.214604 Eh
Sum of electronic and thermal Enthalpies -697.213660 Eh
Sum of electronic and thermal Free Energies -697.265730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5561 -6.4554 0.0028 7.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3771 -75.4036 -97.7742 -15.5194 -0.0078 0.0662

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