GENERAL INFO

Title: 000295908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O5
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: -837.188618339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1173 2.9651 -6.2501 6.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0018 -82.9612 -98.2552 1.7821 0.9144 -1.4334

JOB |

Energies

Energy Value Units
SCF Done: -837.188595316 Eh
Zero-point correction 0.255213 Eh
Thermal correction to Energy 0.274540 Eh
Thermal correction to Enthalpy 0.275484 Eh
Thermal correction to Gibbs Free Energy 0.203698 Eh
Sum of electronic and zero-point Energies -836.933383 Eh
Sum of electronic and thermal Energies -836.914055 Eh
Sum of electronic and thermal Enthalpies -836.913111 Eh
Sum of electronic and thermal Free Energies -836.984897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5607 0.3634 -6.8865 6.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4208 -84.6619 -97.9894 2.2436 -1.7618 5.9367

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