GENERAL INFO

Title: 000225529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3
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: -549.972972818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 -2.9498 -0.0662 2.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7825 -62.6863 -78.8307 -0.3691 2.1546 0.3908

JOB |

Energies

Energy Value Units
SCF Done: -549.972972982 Eh
Zero-point correction 0.171508 Eh
Thermal correction to Energy 0.181550 Eh
Thermal correction to Enthalpy 0.182494 Eh
Thermal correction to Gibbs Free Energy 0.134963 Eh
Sum of electronic and zero-point Energies -549.801465 Eh
Sum of electronic and thermal Energies -549.791423 Eh
Sum of electronic and thermal Enthalpies -549.790479 Eh
Sum of electronic and thermal Free Energies -549.838010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.9506 -0.0024 2.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7317 -62.7329 -78.8934 0.0084 2.4493 -0.0064

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