GENERAL INFO

Title: 000287799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N5O
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: -740.492532058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6703 -0.6732 1.5249 2.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8328 -100.1814 -95.8142 23.0721 4.7133 3.5559

JOB |

Energies

Energy Value Units
SCF Done: -740.492596102 Eh
Zero-point correction 0.298833 Eh
Thermal correction to Energy 0.315203 Eh
Thermal correction to Enthalpy 0.316147 Eh
Thermal correction to Gibbs Free Energy 0.254079 Eh
Sum of electronic and zero-point Energies -740.193763 Eh
Sum of electronic and thermal Energies -740.177393 Eh
Sum of electronic and thermal Enthalpies -740.176449 Eh
Sum of electronic and thermal Free Energies -740.238517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6913 -0.8174 1.4295 2.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9637 -101.2511 -95.7378 22.4633 6.3667 2.6840

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