GENERAL INFO

Title: 000240720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O3
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: -686.901014316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7948 3.1768 -7.9518 8.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8715 -85.7776 -88.8924 -13.0077 8.5307 0.9413

JOB |

Energies

Energy Value Units
SCF Done: -686.901054930 Eh
Zero-point correction 0.246281 Eh
Thermal correction to Energy 0.263204 Eh
Thermal correction to Enthalpy 0.264148 Eh
Thermal correction to Gibbs Free Energy 0.199198 Eh
Sum of electronic and zero-point Energies -686.654774 Eh
Sum of electronic and thermal Energies -686.637851 Eh
Sum of electronic and thermal Enthalpies -686.636907 Eh
Sum of electronic and thermal Free Energies -686.701857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6774 5.5057 -6.5890 8.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6330 -84.7381 -90.3355 -15.1958 4.2530 2.4898

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