GENERAL INFO

Title: 000032220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 5 O 1
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: -701.267679028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9019 2.2803 -0.0340 2.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3661 -80.4873 -92.2214 -0.8510 0.0260 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -701.267685480 Eh
Zero-point correction 0.268320 Eh
Thermal correction to Energy 0.284702 Eh
Thermal correction to Enthalpy 0.285646 Eh
Thermal correction to Gibbs Free Energy 0.223015 Eh
Sum of electronic and zero-point Energies -700.999365 Eh
Sum of electronic and thermal Energies -700.982983 Eh
Sum of electronic and thermal Enthalpies -700.982039 Eh
Sum of electronic and thermal Free Energies -701.044671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9205 2.2731 0.0098 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0322 -80.5922 -92.2269 -0.5207 0.0366 -0.0402

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