GENERAL INFO

Title: 000191429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 3 O 2
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: -551.602392995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4371 0.0973 1.7139 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6909 -54.5988 -73.5655 -5.5228 1.1383 -2.9208

JOB |

Energies

Energy Value Units
SCF Done: -551.602332999 Eh
Zero-point correction 0.220366 Eh
Thermal correction to Energy 0.234328 Eh
Thermal correction to Enthalpy 0.235272 Eh
Thermal correction to Gibbs Free Energy 0.179663 Eh
Sum of electronic and zero-point Energies -551.381967 Eh
Sum of electronic and thermal Energies -551.368005 Eh
Sum of electronic and thermal Enthalpies -551.367061 Eh
Sum of electronic and thermal Free Energies -551.422670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 -0.0029 1.7217 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2058 -55.8963 -73.8620 -6.3876 1.0931 -2.2412

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