GENERAL INFO

Title: 000257424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161868
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: -511.926074965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1575 -2.0618 0.2052 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9566 -59.2318 -71.9257 -2.1951 4.0195 -5.4718

JOB |

Energies

Energy Value Units
SCF Done: -511.926073514 Eh
Zero-point correction 0.166066 Eh
Thermal correction to Energy 0.175776 Eh
Thermal correction to Enthalpy 0.176720 Eh
Thermal correction to Gibbs Free Energy 0.130844 Eh
Sum of electronic and zero-point Energies -511.760007 Eh
Sum of electronic and thermal Energies -511.750298 Eh
Sum of electronic and thermal Enthalpies -511.749354 Eh
Sum of electronic and thermal Free Energies -511.795230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2480 1.9223 -0.4459 2.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0097 -56.9575 -74.1060 -2.7344 -3.0479 0.2386

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