GENERAL INFO

Title: 000230931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N7
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: -692.545175750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8233 0.3691 -1.3952 8.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6428 -79.5341 -87.2497 -14.9961 11.2016 0.8016

JOB |

Energies

Energy Value Units
SCF Done: -692.545205308 Eh
Zero-point correction 0.177588 Eh
Thermal correction to Energy 0.191433 Eh
Thermal correction to Enthalpy 0.192377 Eh
Thermal correction to Gibbs Free Energy 0.135445 Eh
Sum of electronic and zero-point Energies -692.367617 Eh
Sum of electronic and thermal Energies -692.353772 Eh
Sum of electronic and thermal Enthalpies -692.352828 Eh
Sum of electronic and thermal Free Energies -692.409761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5781 1.9657 -1.5770 8.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4295 -85.3946 -87.8134 -15.5324 11.9309 3.0447

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