GENERAL INFO

Title: 000280773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O
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: -792.151906762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4250 -0.2129 1.8282 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1064 -98.6805 -105.2629 16.8678 -11.7987 0.9063

JOB |

Energies

Energy Value Units
SCF Done: -792.151892943 Eh
Zero-point correction 0.247732 Eh
Thermal correction to Energy 0.262571 Eh
Thermal correction to Enthalpy 0.263515 Eh
Thermal correction to Gibbs Free Energy 0.204676 Eh
Sum of electronic and zero-point Energies -791.904160 Eh
Sum of electronic and thermal Energies -791.889322 Eh
Sum of electronic and thermal Enthalpies -791.888378 Eh
Sum of electronic and thermal Free Energies -791.947217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4175 -1.2178 1.3825 1.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1509 -101.7245 -102.2245 20.3031 0.0851 3.1634

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