GENERAL INFO

Title: 000004879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4103
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: -697.416848098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4771 2.1583 -0.1700 3.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0733 -86.3010 -97.7738 12.9563 -0.7979 -0.7478

JOB |

Energies

Energy Value Units
SCF Done: -697.416855262 Eh
Zero-point correction 0.188534 Eh
Thermal correction to Energy 0.200429 Eh
Thermal correction to Enthalpy 0.201373 Eh
Thermal correction to Gibbs Free Energy 0.150016 Eh
Sum of electronic and zero-point Energies -697.228322 Eh
Sum of electronic and thermal Energies -697.216427 Eh
Sum of electronic and thermal Enthalpies -697.215483 Eh
Sum of electronic and thermal Free Energies -697.266839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4910 -2.1491 -0.0132 3.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1521 -86.4331 -97.8202 12.7490 0.0742 -0.0729

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