GENERAL INFO

Title: 000272929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O
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: -700.008659940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0925 2.4688 1.0466 4.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9345 -82.5851 -91.1186 -1.0655 2.5832 4.4014

JOB |

Energies

Energy Value Units
SCF Done: -700.008701995 Eh
Zero-point correction 0.246978 Eh
Thermal correction to Energy 0.262013 Eh
Thermal correction to Enthalpy 0.262958 Eh
Thermal correction to Gibbs Free Energy 0.204606 Eh
Sum of electronic and zero-point Energies -699.761724 Eh
Sum of electronic and thermal Energies -699.746689 Eh
Sum of electronic and thermal Enthalpies -699.745744 Eh
Sum of electronic and thermal Free Energies -699.804096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1233 2.6331 0.0460 4.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2871 -80.8073 -93.1549 0.4029 1.8907 -0.4140

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