GENERAL INFO

Title: 000055042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 O 3
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: -927.608431413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1214 -1.0131 -1.1879 5.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7244 -92.5218 -117.9655 3.5804 0.8962 8.3403

JOB |

Energies

Energy Value Units
SCF Done: -927.608457626 Eh
Zero-point correction 0.290936 Eh
Thermal correction to Energy 0.308309 Eh
Thermal correction to Enthalpy 0.309253 Eh
Thermal correction to Gibbs Free Energy 0.243888 Eh
Sum of electronic and zero-point Energies -927.317521 Eh
Sum of electronic and thermal Energies -927.300149 Eh
Sum of electronic and thermal Enthalpies -927.299205 Eh
Sum of electronic and thermal Free Energies -927.364570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0671 -1.5676 -0.7317 5.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9633 -90.7639 -120.4162 5.2626 -0.0498 -0.0744

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