GENERAL INFO

Title: 000296585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O5
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: -968.587392665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4070 3.5073 1.0473 5.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8546 -111.7023 -109.9394 -9.0821 4.1678 1.5775

JOB |

Energies

Energy Value Units
SCF Done: -968.587372878 Eh
Zero-point correction 0.286583 Eh
Thermal correction to Energy 0.305734 Eh
Thermal correction to Enthalpy 0.306678 Eh
Thermal correction to Gibbs Free Energy 0.238112 Eh
Sum of electronic and zero-point Energies -968.300790 Eh
Sum of electronic and thermal Energies -968.281639 Eh
Sum of electronic and thermal Enthalpies -968.280695 Eh
Sum of electronic and thermal Free Energies -968.349261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2551 -2.7261 2.6423 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5843 -109.1188 -114.4354 -2.0649 -9.4876 -1.1034

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