GENERAL INFO

Title: 000232278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N6O
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: -788.548407822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8890 -2.6755 -0.4615 10.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7307 -81.0926 -99.7625 20.0768 -1.5311 -1.4020

JOB |

Energies

Energy Value Units
SCF Done: -788.548415742 Eh
Zero-point correction 0.179331 Eh
Thermal correction to Energy 0.192570 Eh
Thermal correction to Enthalpy 0.193514 Eh
Thermal correction to Gibbs Free Energy 0.138898 Eh
Sum of electronic and zero-point Energies -788.369085 Eh
Sum of electronic and thermal Energies -788.355846 Eh
Sum of electronic and thermal Enthalpies -788.354902 Eh
Sum of electronic and thermal Free Energies -788.409518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8638 2.7476 -0.5635 10.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7137 -81.6088 -99.9159 20.7437 0.1207 0.6238

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