GENERAL INFO

Title: 000112416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3
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: -588.082404441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5773 3.2915 0.0008 4.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5777 -72.2931 -88.1352 -9.3557 -0.0050 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -588.082401930 Eh
Zero-point correction 0.178379 Eh
Thermal correction to Energy 0.188948 Eh
Thermal correction to Enthalpy 0.189893 Eh
Thermal correction to Gibbs Free Energy 0.142553 Eh
Sum of electronic and zero-point Energies -587.904023 Eh
Sum of electronic and thermal Energies -587.893453 Eh
Sum of electronic and thermal Enthalpies -587.892509 Eh
Sum of electronic and thermal Free Energies -587.939849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6467 3.2146 0.0008 4.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7674 -72.8694 -88.1352 -8.6513 -0.0052 0.0005

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