GENERAL INFO

Title: 000229449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N5O3
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: -928.861627398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6401 5.9803 -0.9595 6.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8196 -122.4094 -125.8628 -20.3743 3.7553 9.3489

JOB |

Energies

Energy Value Units
SCF Done: -928.861614389 Eh
Zero-point correction 0.308267 Eh
Thermal correction to Energy 0.329375 Eh
Thermal correction to Enthalpy 0.330319 Eh
Thermal correction to Gibbs Free Energy 0.255479 Eh
Sum of electronic and zero-point Energies -928.553348 Eh
Sum of electronic and thermal Energies -928.532240 Eh
Sum of electronic and thermal Enthalpies -928.531296 Eh
Sum of electronic and thermal Free Energies -928.606135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3418 -3.3415 5.1965 6.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8124 -116.9146 -128.7689 9.5112 -23.3142 -1.2527

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