GENERAL INFO

Title: 000097081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4
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: -565.990089641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6797 -2.8452 0.3205 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2329 -66.5159 -79.6741 -16.0770 1.5011 -0.3212

JOB |

Energies

Energy Value Units
SCF Done: -565.990078447 Eh
Zero-point correction 0.158388 Eh
Thermal correction to Energy 0.168705 Eh
Thermal correction to Enthalpy 0.169649 Eh
Thermal correction to Gibbs Free Energy 0.120826 Eh
Sum of electronic and zero-point Energies -565.831690 Eh
Sum of electronic and thermal Energies -565.821374 Eh
Sum of electronic and thermal Enthalpies -565.820429 Eh
Sum of electronic and thermal Free Energies -565.869253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5939 -2.9405 0.0587 3.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0145 -67.7149 -79.6299 -16.1472 0.3044 0.3295

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