GENERAL INFO

Title: 000107270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 5
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: -838.296426131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8990 -2.8572 -0.4792 3.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8196 -95.9015 -97.5698 2.4648 -8.5069 -0.5393

JOB |

Energies

Energy Value Units
SCF Done: -838.296449552 Eh
Zero-point correction 0.277579 Eh
Thermal correction to Energy 0.296639 Eh
Thermal correction to Enthalpy 0.297583 Eh
Thermal correction to Gibbs Free Energy 0.228121 Eh
Sum of electronic and zero-point Energies -838.018871 Eh
Sum of electronic and thermal Energies -837.999811 Eh
Sum of electronic and thermal Enthalpies -837.998867 Eh
Sum of electronic and thermal Free Energies -838.068328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7363 2.9977 -0.0126 3.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5351 -96.2776 -97.8386 0.1354 7.9402 -0.3894

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