GENERAL INFO

Title: 000281035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3
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: -511.892195433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8101 3.9481 0.0014 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6563 -67.1086 -74.1797 9.1871 0.0006 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -511.892195353 Eh
Zero-point correction 0.163140 Eh
Thermal correction to Energy 0.172408 Eh
Thermal correction to Enthalpy 0.173353 Eh
Thermal correction to Gibbs Free Energy 0.127372 Eh
Sum of electronic and zero-point Energies -511.729056 Eh
Sum of electronic and thermal Energies -511.719787 Eh
Sum of electronic and thermal Enthalpies -511.718843 Eh
Sum of electronic and thermal Free Energies -511.764824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 3.9820 -0.0008 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0957 -67.7632 -74.1797 8.8803 -0.0028 -0.0046

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