GENERAL INFO

Title: 000056858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36218
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: -927.676038461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3403 1.6683 1.9293 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6923 -112.2650 -111.5612 6.3885 9.7237 2.5024

JOB |

Energies

Energy Value Units
SCF Done: -927.676041624 Eh
Zero-point correction 0.288042 Eh
Thermal correction to Energy 0.308205 Eh
Thermal correction to Enthalpy 0.309149 Eh
Thermal correction to Gibbs Free Energy 0.238273 Eh
Sum of electronic and zero-point Energies -927.387999 Eh
Sum of electronic and thermal Energies -927.367837 Eh
Sum of electronic and thermal Enthalpies -927.366893 Eh
Sum of electronic and thermal Free Energies -927.437769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2804 1.8799 -1.8673 5.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0154 -111.6957 -111.6012 -6.0658 9.0900 -2.8430

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