GENERAL INFO

Title: 000242091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O
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: -736.878243321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1907 -3.4674 2.2221 4.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8461 -89.8903 -97.4630 9.5298 2.7926 1.9204

JOB |

Energies

Energy Value Units
SCF Done: -736.878179241 Eh
Zero-point correction 0.231586 Eh
Thermal correction to Energy 0.245722 Eh
Thermal correction to Enthalpy 0.246666 Eh
Thermal correction to Gibbs Free Energy 0.188541 Eh
Sum of electronic and zero-point Energies -736.646593 Eh
Sum of electronic and thermal Energies -736.632458 Eh
Sum of electronic and thermal Enthalpies -736.631513 Eh
Sum of electronic and thermal Free Energies -736.689638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2587 -3.8793 -1.3206 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7675 -91.5487 -96.7219 -8.2743 4.2816 -3.3142

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